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
-0.2319 2.0469 -1.3083 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5429 0.1379 -0.4966 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0456 0.0510 1.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4133 -1.0603 0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3093 0.1607 0.0035 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0358 -0.9768 -0.3808 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7029 0.2956 0.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1833 0.4212 -0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6054 1.4041 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5732 -0.2719 0.7843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1702 1.5851 0.0341 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3242 -2.2449 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7854 -2.2386 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7032 -1.7817 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9137 -0.9118 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6415 0.3530 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1910 -2.1526 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8972 1.5520 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2591 0.7461 -1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8108 0.4916 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 1.5250 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1435 -1.0210 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9450 0.1784 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1165 1.7111 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2255 -1.1004 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1528 -0.9174 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 0.1306 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5524 1.3260 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1912 2.3015 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 -0.1618 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2931 2.3907 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0024 -3.1589 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3594 -2.4554 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2887 -3.1213 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8443 -2.3949 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4733 -2.0315 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 -2.3144 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7819 0.2589 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 -0.3952 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0934 1.3355 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 -2.1484 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 -3.0609 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 1.4612 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5351 2.5368 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2712 0.5832 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5910 0.1176 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0233 1.7939 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8431 2.2867 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7367 1.7359 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1883 1.2912 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6229 -1.9834 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1624 1.4397 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3571 2.4774 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0892 2.1155 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 50 1 0 0 0 0
2 20 2 0 0 0 0
3 23 2 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 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 22 2 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1
4.3 InChlKey
BFZHCUBIASXHPK-ATWVFEABSA-N
4.4 Canonical SMILES
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C
4.5 lsomeric SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)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
