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
-0.0124 -1.8357 -1.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2557 0.2415 -0.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3955 -0.7895 -0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2065 -1.9973 0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2656 1.0997 -0.2141 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9019 -0.2322 0.3028 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1594 1.2061 0.3493 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0783 0.0440 -0.0769 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4232 -0.3784 -0.1099 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0060 -1.4726 0.0241 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4707 -1.2617 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1844 0.9029 0.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3799 0.4869 0.6332 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0973 2.3174 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9959 2.4452 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5620 2.1946 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4272 2.0155 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0410 -1.6193 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3034 -0.0442 -1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 -0.5685 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6844 0.8695 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4835 -1.4653 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 -0.2000 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2772 -0.5021 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0247 -1.4564 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2304 1.0918 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9086 -0.1408 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0579 1.1764 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3869 -2.3337 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4982 -1.2501 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0745 -2.1162 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1009 0.9438 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3051 0.3088 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6875 3.2289 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0316 2.4485 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6781 3.3130 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9388 2.7202 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1072 3.0612 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 2.2423 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1276 2.3403 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7393 2.5065 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4488 -1.8770 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9754 -2.5000 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8761 0.8038 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8572 -0.9540 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 -0.0626 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0703 0.1976 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2328 -1.5433 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6454 -0.5371 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8630 1.1519 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2211 1.5796 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5023 -1.0899 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9807 -2.4414 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5219 -2.6416 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 -2.2075 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1997 -1.2250 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9224 -1.3584 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 54 1 0 0 0 0
2 23 2 0 0 0 0
3 24 2 0 0 0 0
4 25 1 0 0 0 0
4 57 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 11 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 21 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 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
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,8S,9S,10S,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14-,15-,16+,17-,19+,20-,21-/m0/s1
4.3 InChlKey
CTTOFMJLOGMZRN-DYWNTJRHSA-N
4.4 Canonical SMILES
CC12CCC(=O)CC1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
4.5 lsomeric SMILES
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)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
