3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-6.4082 -0.3464 0.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5248 -0.2365 -0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6450 -0.3593 0.2789 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0738 0.9518 -0.1780 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4945 0.9553 0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3370 -0.2522 -0.0690 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1344 -0.4196 -0.2269 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8541 0.8689 0.2881 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1943 -1.6237 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6527 -1.5277 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 2.1982 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6722 0.0930 0.6266 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4024 2.1490 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1704 2.1534 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8713 -1.6469 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8117 1.6192 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3548 0.8812 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5202 -0.3333 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1868 -0.5363 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3781 -1.6490 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0482 -0.3496 0.5525 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8641 -0.6532 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2152 -1.9364 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6942 -0.3176 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1366 0.9762 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3889 0.9012 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7761 0.8699 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1876 -1.8238 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2551 -2.5006 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6600 -1.5476 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1959 -2.4196 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2436 3.1000 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6761 2.2969 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5979 -0.0995 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1511 3.0115 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 2.4683 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6901 3.0276 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2309 2.2427 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7107 -1.6668 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 -2.5816 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5060 1.9117 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1865 2.0711 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8217 1.7806 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5358 0.9488 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0563 0.5303 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0898 -1.2286 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5696 -0.3944 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 0.2585 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7702 -1.4902 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2087 -0.4919 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5807 -1.8356 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8412 -2.4919 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0409 -0.2832 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3691 -1.7447 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4232 -2.6732 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1437 -2.3374 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8363 -1.1297 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 57 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 25 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 10 1 0 0 0 0
6 12 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 19 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 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
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
4.2 InChl
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1
4.3 InChlKey
AURFZBICLPNKBZ-FZCSVUEKSA-N
4.4 Canonical SMILES
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
CC(=O)[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
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
