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|
Marvin 01180815492D
49 54 0 0 0 0 999 V2000
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8860 -2.0445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7065 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0420 -1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1914 -2.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8625 -1.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3475 -1.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0119 -2.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5322 -3.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3291 -3.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12 1 1 0 0 0 0
12 10 1 0 0 0 0
12 4 1 0 0 0 0
1 2 1 0 0 0 0
2 14 1 0 0 0 0
13 10 1 0 0 0 0
10 3 1 0 0 0 0
3 8 1 0 0 0 0
6 4 1 0 0 0 0
5 6 1 0 0 0 0
8 6 1 0 0 0 0
8 24 1 0 0 0 0
24 30 1 0 0 0 0
30 29 1 0 0 0 0
29 5 1 0 0 0 0
6 7 1 6 0 0 0
8 9 1 6 0 0 0
10 11 1 1 0 0 0
15 13 1 0 0 0 0
14 13 2 0 0 0 0
17 14 1 0 0 0 0
15 16 1 0 0 0 0
18 16 1 0 0 0 0
16 17 2 0 0 0 0
17 19 1 0 0 0 0
21 18 2 0 0 0 0
21 20 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
24 26 1 1 0 0 0
26 25 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
29 33 1 1 0 0 0
30 31 1 6 0 0 0
31 32 1 0 0 0 0
33 35 1 0 0 0 0
35 34 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
39 38 2 0 0 0 0
38 40 1 0 0 0 0
42 39 1 0 0 0 0
42 41 2 0 0 0 0
40 43 2 0 0 0 0
43 41 1 0 0 0 0
41 44 1 0 0 0 0
42 46 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
M END
> <ID>
CHEBI:28572
> <NAME>
rescinnamine
> <STAR>
3
> <SECONDARY_ID>
CHEBI:8807; CHEBI:26530
> <SYNONYM>
Trimethoxy cinnamoyl reserpate de methyl; Rescinnamine; 3,4,5-Trimethoxycinnamoyl methyl reserpate
> <IUPAC_NAME>
methyl 11,17alpha-dimethoxy-18beta-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3beta,20alpha-yohimban-16beta-carboxylate
> <BRAND_NAME>
Tsuruselpi S
> <FORMULA>
C35H42N2O9
> <MASS>
634.71606
> <MONOISOTOPIC_MASS>
634.28903
> <CHARGE>
0
> <SMILES>
[H][C@]12C[C@@H](OC(=O)\C=C\c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2
> <INCHI>
InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1
> <INCHIKEY>
SZLZWPPUNLXJEA-QEGASFHISA-N
> <BEILSTEIN_REGISTRY_NUMBER>
75328
> <CAS_REGISTRY_NUMBER>
24815-24-5
> <DRUGBANK_ACCESSION>
DB01180
> <KEGG_COMPOUND_ACCESSION>
C06540
> <KEGG_DRUG_ACCESSION>
D00198
> <KNAPSACK_ACCESSION>
C00001762
> <WIKIPEDIA_ACCESSION>
Rescinnamine
$$$$
|
