COMPOUND: C22903
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Entry
C22903 Compound
Name
Ambiguine A;
(6aS,8R,9R,10R,10aS)-8-Chloro-10-isocyano-6,6,9-trimethyl-1-(2-methylbut-3-en-2-yl)-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole
Formula
C26H31ClN2
Exact mass
406.2176
Mol weight
406.99
Structure
Mol file
KCF file
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Reaction
R13303
Enzyme
2.5.1.159
Other DBs
PubChem:
497620254
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KCF data
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ATOM 29
1 C8x C 14.1063 -17.9518
2 C8x C 14.1063 -19.2480
3 C8x C 15.2662 -19.9302
4 C8y C 16.4942 -19.2480
5 C8y C 16.4942 -17.9518
6 C8y C 15.2662 -17.2695
7 C8y C 17.5858 -17.2695
8 C1y C 17.5858 -15.9050
9 C1y C 16.4942 -15.2910
10 C1z C 15.2662 -15.9050
11 C1y C 18.7456 -15.2910
12 C1z C 18.7456 -13.9265
13 C1y C 17.5858 -13.3125
14 C1x C 16.4942 -13.9265
15 C1a C 14.5839 -14.8135
16 C1a C 13.9017 -15.9050
17 C2b C 19.9054 -13.3125
18 C2a C 21.0652 -13.9265
19 C1a C 18.7456 -12.6303
20 N3a N 19.9054 -15.9050 #+
21 C3a C 21.4063 -15.9050 #-
22 N4x N 18.7456 -19.2480
23 C8y C 18.7456 -17.9518
24 X Cl 17.5858 -11.9481
25 C1d C 21.2016 -17.9518
26 C1a C 20.5876 -19.1116
27 C1a C 22.0885 -19.0433
28 C2b C 21.8839 -16.7919
29 C2a C 23.2483 -16.7237
BOND 32
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 5 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 6 10 1
12 8 11 1
13 11 12 1
14 12 13 1
15 13 14 1
16 9 14 1
17 10 15 1
18 10 16 1
19 12 17 1 #Down
20 17 18 2
21 12 19 1 #Up
22 11 20 1 #Down
23 20 21 3
24 4 22 1
25 22 23 1
26 23 7 2
27 13 24 1 #Up
28 23 25 1
29 25 26 1
30 25 27 1
31 25 28 1
32 28 29 2
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