3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-6.6987 0.4858 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7850 0.0308 -0.6181 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1740 -1.0360 -0.2746 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0275 0.1504 0.2239 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2657 -0.9978 0.2498 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9358 0.3293 -0.2343 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4405 0.4263 0.2176 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3803 -0.2285 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1722 -0.8456 -0.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3948 1.4425 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 1.5746 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0417 -2.2541 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0644 -2.2257 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 -1.7553 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5371 -2.1451 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 1.6696 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 0.2346 1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6831 -0.8213 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5454 0.5473 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 0.5251 0.0639 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6402 1.7084 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3254 0.4255 -0.6654 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4786 2.0225 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9862 0.7368 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1076 -0.9778 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2433 -1.0224 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 0.2862 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2924 -0.0714 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0552 -0.8506 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4445 1.4612 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8964 2.3439 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1220 1.7787 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4896 2.4596 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8058 -3.0978 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9131 -2.5929 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6334 -3.1378 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9926 -2.3270 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0946 -2.0090 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9267 -2.2471 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0627 -3.0074 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 -2.2309 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9255 1.6832 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 2.5950 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 1.1226 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 0.3020 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6672 -0.6347 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1572 -1.7091 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9023 -0.8845 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1188 1.4918 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5812 0.5280 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0268 -0.2594 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7400 0.3575 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8720 1.9053 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0649 2.5605 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2849 0.3614 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3944 2.5910 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1527 2.2456 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 2.4727 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9051 -0.9620 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7467 0.5259 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8602 0.1386 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0306 0.8716 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1126 1.6961 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 60 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
2 59 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C22H39NO/c1-14(23-4)18-7-8-19-17-6-5-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h14-20,23-24H,5-13H2,1-4H3/t14-,15-,16-,17-,18+,19-,20-,21-,22+/m0/s1
4.3 InChlKey
ZBGNYXYMSKSPSB-IRZCEHGHSA-N
4.4 Canonical SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)NC
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
