3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-5.5159 -0.2714 -0.9634 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1258 0.6147 -1.0415 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1385 1.3114 -0.8752 N 0 3 0 0 0 0 0 0 0 0 0 0
6.0657 1.9607 -0.7340 N 0 5 0 0 0 0 0 0 0 0 0 0
-0.5051 -0.8690 0.2226 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0459 -1.1081 0.3422 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8495 0.6390 0.1169 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2803 0.8495 -0.3866 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7376 0.2078 0.8324 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2674 -0.2736 -0.0210 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2633 -1.6927 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4550 1.3427 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8030 -1.5828 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9333 0.8963 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7409 -1.4869 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0227 2.1464 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2230 -0.0019 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2241 -2.2824 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5242 0.3542 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 -1.6561 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 1.8697 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9690 -0.5083 -0.1018 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5665 -0.4592 1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9162 -1.2036 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 1.0761 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1836 0.8285 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7379 0.9246 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9841 -2.7509 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9827 -1.3465 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1983 1.1635 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4393 2.4263 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2545 -1.6996 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1598 -2.4403 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4708 1.7750 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 0.2233 2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 -0.7131 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3316 -2.4221 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 3.0122 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0890 2.3512 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6638 0.9422 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 -0.7098 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 -2.0414 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2673 -2.5570 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7165 -3.1827 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4667 -2.5918 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7032 -1.7862 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4727 2.1809 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2010 2.3457 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9626 -0.8652 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9304 0.4613 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7046 -0.7971 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3581 -1.2062 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 3 2 0 0 0 0
2 22 1 0 0 0 0
3 4 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
M CHG 2 3 1 4 -1
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S,8S,9R,10S,13S,14S)-3-azido-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C19H29N3O/c1-18-9-7-13(21-22-20)11-12(18)3-4-14-15-5-6-17(23)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3/t12-,13+,14+,15-,16+,18-,19-/m0/s1
4.3 InChlKey
WRRHJVBXSKFWKX-PDGLURSASA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@H]3[C@H]2CC[C@]4([C@H]3CCC4=O)C)N=[N+]=[N-]
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
