3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-5.4119 -0.4215 0.9726 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6043 1.1473 1.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3895 -0.8489 -0.2403 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1691 -1.0281 -0.3657 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7926 0.6464 -0.1667 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2260 0.8125 0.3463 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8020 0.2976 -0.9042 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1709 -0.3568 0.0153 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1059 -1.6769 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4393 1.3334 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9560 0.9220 -2.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6502 -1.6303 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 -1.3295 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0215 2.0720 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 0.1357 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 -2.2275 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4158 -1.4446 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4473 0.2345 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0788 -0.3240 0.0017 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3972 1.7542 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4735 -0.5894 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3509 0.8570 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5826 1.6650 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7928 -1.2229 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1776 1.1267 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1188 0.8207 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 1.0396 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8304 -1.2967 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7859 -2.7244 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4579 2.4206 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1861 1.1124 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8438 0.2179 -2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 1.8072 -2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9788 -2.5151 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 -1.7398 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5206 -2.2685 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6512 -0.5463 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1054 2.2492 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5837 2.9664 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6830 1.0894 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4247 -0.5806 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9513 -2.0367 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4432 -2.4652 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9214 -3.1348 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8650 -1.5127 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 -2.4025 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0585 -0.6957 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2060 2.1866 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4570 2.0853 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 0.3048 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6036 -0.9074 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 -1.3696 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4709 1.0388 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5298 2.0616 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6525 2.5038 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 28 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 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 20 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,8R,9S,10R,13R,14R)-3-acetyl-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/C21H32O2/c1-13(22)14-8-10-20(2)15(12-14)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h14-18H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,20+,21+/m0/s1
4.3 InChlKey
FBMMXOLGRMTVQU-FXKZTBAMSA-N
4.4 Canonical SMILES
CC(=O)[C@H]1CC[C@@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CCC4=O)C)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
