3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-4.9429 1.1151 -2.3769 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3466 -0.4614 -0.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7591 2.2518 -0.3524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4189 -1.1344 0.3508 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0935 0.2752 0.3105 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8990 -1.0706 -0.4297 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8929 -0.0420 0.1513 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4808 0.2861 1.0565 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3978 -0.8387 0.4674 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1162 1.3948 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 1.3452 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3509 -2.2147 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0832 -0.2768 -0.8050 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7407 -2.3345 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7122 -2.2153 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 1.6493 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1244 -1.8081 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9099 -0.5088 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 -0.3197 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2959 0.0522 2.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6919 1.9571 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5978 0.8499 -1.0212 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3871 0.2741 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4505 1.7742 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2015 -1.4090 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2924 0.4844 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6413 -0.7620 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2895 -0.9214 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0464 1.3474 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 2.3773 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 1.6154 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8812 2.1212 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 -3.2039 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4794 -2.0760 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8858 0.1781 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 -3.0213 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8085 -2.8788 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 -2.9585 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5877 -2.5554 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5979 2.4743 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1042 1.6439 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8965 -2.3139 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3192 -2.0482 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0970 -0.5409 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6176 -1.2815 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9483 0.4688 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4382 -0.3669 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 -1.2653 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7670 0.8859 3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2677 -0.0313 3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7416 -0.8611 2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2387 2.9081 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 2.1076 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5288 0.8248 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1657 2.0285 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 2.2789 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1210 1.1573 -2.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9676 2.0973 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 57 1 0 0 0 0
2 23 2 0 0 0 0
3 24 1 0 0 0 0
3 58 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-1-[(3R,5R,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/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14-,15+,16+,17+,18-,20+,21+/m1/s1
4.3 InChlKey
CYKYBWRSLLXBOW-DATPGIFZSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CO)C)O
4.5 lsomeric SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[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
