3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-6.1016 0.2435 -0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9306 0.7527 -0.5655 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5918 2.0343 -0.3302 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3385 0.3613 -0.2415 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3916 -0.9279 0.2631 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8418 0.4034 0.2225 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8246 -0.9047 -0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6128 0.3223 0.2370 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5230 -0.9082 -0.2866 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4675 1.6517 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 -2.1966 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9509 1.5712 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8295 -2.1704 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5835 1.6051 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7537 -2.0885 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0314 -0.9423 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9699 -0.0682 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9390 0.5477 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1140 -1.5616 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0972 1.5839 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7306 0.2640 -0.6349 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7661 0.4272 1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 0.2940 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4262 -0.9302 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7446 -0.8321 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4144 -0.9288 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 1.8851 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0228 2.5034 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1145 -3.0809 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2885 -2.3161 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0261 1.5854 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3889 2.5029 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 -3.0618 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9195 -2.2402 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3934 1.6076 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1951 2.5545 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 -2.9833 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7844 -2.3518 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4701 -1.8581 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2412 -0.9926 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5501 1.5157 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 -0.2266 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9701 0.4908 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2771 -1.7729 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9418 -1.9586 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3326 1.7866 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5607 2.4079 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6913 0.1770 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8054 0.4883 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 1.3230 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3102 -0.4246 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5328 1.0111 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3168 2.4597 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4373 2.5435 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 52 1 0 0 0 0
2 3 1 0 0 0 0
2 17 2 0 0 0 0
3 53 1 0 0 0 0
3 54 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 23 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 14 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 20 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8R,9S,10S,13S,14S,17Z)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C19H32N2O/c1-18-9-7-13(22)11-12(18)3-4-14-15-5-6-17(21-20)19(15,2)10-8-16(14)18/h12-16,22H,3-11,20H2,1-2H3/b21-17-/t12-,13-,14-,15-,16-,18-,19-/m0/s1
4.3 InChlKey
JMBJWQVSQZGGFA-CZRLHGTNSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3CCC4=NN)C)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]\4([C@H]3CC/C4=N/N)C)O
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
