3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-0.2428 -2.4648 1.2969 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 2.0540 0.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8500 1.4870 0.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2462 0.3978 0.2094 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6659 -0.7391 -0.3697 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7267 0.2832 -0.3182 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0771 -0.5528 0.2029 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2513 -1.1373 0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6858 0.8066 -0.1981 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0873 -2.1388 -0.0847 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3815 1.8096 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3799 -2.2635 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8559 1.8989 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6418 1.3248 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 -1.5633 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7334 -1.3440 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7898 0.5314 -1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0853 0.5909 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1335 1.1333 0.0878 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4365 -0.8861 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6032 -0.2869 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8403 1.0592 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2896 0.2379 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 -0.6369 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 -0.5755 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1837 -1.2252 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6704 -2.8821 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 2.1318 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1815 2.5413 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4442 -2.2659 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7731 -3.2286 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9185 1.8123 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 2.8916 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 1.2806 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3623 2.3456 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0084 -2.5341 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2417 -1.7331 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8889 -1.3252 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0591 -2.3349 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5127 1.5613 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 -0.1287 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7934 0.3790 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3499 1.3736 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6199 -1.1668 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 -1.1065 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6036 -0.4479 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6479 -0.4049 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8850 1.0614 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 2.0342 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4830 0.3161 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1120 -3.3603 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5722 2.9499 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 51 1 0 0 0 0
2 19 1 0 0 0 0
2 52 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 21 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
17 42 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5R,7R,8R,9S,10S,13S,14S)-2,7-dihydroxy-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/C19H30O3/c1-18-8-7-14-17(13(18)5-6-16(18)22)15(21)9-11-3-4-12(20)10-19(11,14)2/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,17+,18+,19+/m1/s1
4.3 InChlKey
BZUAPRAHWQOIBN-KMQZSKAMSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](C[C@@H]4[C@@]3(C[C@H](CC4)O)C)O
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
