3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-4.4421 0.0545 -0.7102 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4242 -1.1478 -2.8646 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6913 -0.6418 2.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 -3.0910 1.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1134 -0.4967 0.7456 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 1.2142 0.1414 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0086 0.4607 -0.8330 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2438 1.6292 -0.5176 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0043 0.3998 -1.1010 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2764 0.3256 0.0484 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0041 -0.3640 -0.1440 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9723 2.3137 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3237 -0.8409 -1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3775 1.6855 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1437 2.4856 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0537 -0.5575 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3567 1.2587 -2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7274 0.6168 0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8724 1.6712 1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 -1.0938 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3191 -1.4221 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2011 -0.8015 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2629 -1.6090 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0449 0.5753 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9092 -0.4974 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7843 -2.1270 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8258 0.5609 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0132 2.2823 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6198 0.8461 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9797 3.2020 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6416 2.6290 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 -1.3671 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1751 -1.5248 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 1.5942 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0967 2.3472 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 3.2821 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8858 2.9939 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0584 0.6949 -2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8216 2.2251 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4787 1.4553 -2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1604 1.1993 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4795 2.3506 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4109 -0.4043 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5833 -1.9347 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0213 -1.8594 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4998 -1.0080 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9234 -2.2535 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2174 0.2489 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9943 -1.9974 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0008 -2.4186 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 1.2972 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2906 -2.5027 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8541 -2.0161 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7143 -3.2635 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 48 1 0 0 0 0
2 16 2 0 0 0 0
3 22 2 0 0 0 0
4 26 1 0 0 0 0
4 54 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
4.2 InChl
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18-,19+,20-,21+/m1/s1
4.3 InChlKey
MFYSYFVPBJMHGN-IGQFXSRTSA-N
4.4 Canonical SMILES
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]2C(=O)C[C@@]4([C@@H]3CC[C@@]4(C(=O)CO)O)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
