3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-5.1919 -0.1682 0.3947 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2385 -0.3278 0.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 0.9910 -0.7591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0837 0.2742 -0.5178 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9850 1.0355 0.4941 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0001 1.2824 0.6082 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3366 0.3310 0.7543 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1012 -0.0549 -0.5306 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5309 -0.7128 0.3430 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2793 0.1665 -1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 0.0046 1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8731 -0.0157 -1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2496 1.3168 1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9741 -1.0574 -1.0272 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0803 2.0261 1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1708 -0.7760 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2609 -0.9817 1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 -1.0341 0.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0842 2.3383 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5368 -1.6509 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 -1.8460 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7440 1.1735 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1012 -2.3144 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1289 -0.6953 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2345 2.0097 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8555 1.9460 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 1.0294 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8021 -0.1230 -2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0903 0.8475 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7671 -0.6893 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 0.2739 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1047 0.9130 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2754 -0.6253 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8799 1.9404 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0731 0.3864 2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8008 -1.3115 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5874 2.1544 2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8877 3.0396 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9033 -1.7753 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7017 -0.9395 -2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3248 -1.5237 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 -0.7822 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5941 -1.6735 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0228 2.9014 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 2.9907 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7392 2.1760 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8396 -2.5353 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5308 -1.7821 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0910 -2.1043 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0533 -2.7809 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9954 1.8716 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3674 1.7391 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3798 0.8695 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5575 -2.4506 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3859 -2.3141 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7290 -3.2012 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9067 0.1211 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
2 57 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 27 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 23 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 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
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,5R,8R,9S,10S,13S,14R,17S)-2,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-thiirane]-17-ol
4.2 InChl
InChI=1S/C21H34OS/c1-13-10-20(3)14(11-21(13)12-23-21)4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20/h13-18,22H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,18+,19+,20+,21+/m1/s1
4.3 InChlKey
NQUOVPHNWQLADQ-QVYKIZKQSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@]2([C@H](CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@H]4O)C)C[C@]15CS5)C
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
