3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-4.9886 -1.2272 -0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4883 2.9770 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8975 -0.0485 -0.3081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1745 -0.5454 -0.2739 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0705 0.5991 -0.2073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6343 0.6437 0.3295 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7634 -0.7400 0.1305 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6518 -0.5823 0.2797 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5645 -1.9090 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 -1.8464 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0922 1.6453 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 0.8160 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4800 -1.5679 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1605 -0.4045 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 1.0884 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0890 1.9324 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8894 -1.0676 1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6959 -1.0505 1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5695 1.9417 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7808 0.9050 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9906 -1.4906 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5010 -0.0690 -0.5859 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2533 -0.3330 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0042 0.7013 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6504 0.6020 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 -2.3063 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0602 -2.6443 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0939 -1.6752 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5156 -2.8170 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9071 2.6391 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1165 1.7428 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2801 -1.3688 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1639 -2.6015 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6202 1.4539 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2516 1.3163 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9224 -1.1109 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5076 -0.3401 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3751 -2.0416 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7072 -1.0044 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 -0.4333 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3695 -2.0899 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0508 2.9116 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 1.9196 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0616 0.7089 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2573 -1.8575 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4988 -2.1641 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3669 0.2349 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 -0.3088 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 2 0 0 0 0
3 22 1 0 0 0 0
3 48 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 16 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
4.2 InChl
InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3/t12-,13-,14-,17-,18-,19-/m0/s1
4.3 InChlKey
KPRGOTLNGIBVFL-GINZOMEDSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)C(=O)C=C4C3(CCC(C4)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C=C4[C@@]3(CC[C@@H](C4)O)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
