3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
2.8482 0.2287 -1.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 0.6340 1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9718 -0.0204 -1.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1091 -0.2417 -1.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2755 0.5685 0.5992 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5265 -0.7488 0.2672 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9429 -0.7319 0.7023 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6739 0.4389 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7130 0.1899 0.1284 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5718 1.6993 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9272 1.7837 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 -1.8339 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1688 0.5203 0.4207 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6497 -2.0566 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8169 -1.2643 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 0.9034 2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 -2.0178 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 -0.8349 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9069 1.6116 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8054 1.0751 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4161 1.5232 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0723 -1.0105 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9325 -1.9966 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8961 0.1532 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7576 2.5258 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 -0.2607 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7968 -0.8374 -3.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5239 -0.8840 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 -0.5820 1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 0.2188 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6703 1.5442 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0291 2.6696 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 2.1460 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3665 2.5460 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 -2.7900 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2796 -1.9712 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2044 0.7968 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1431 -2.8880 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6086 -2.2617 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 0.1646 2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7371 1.8750 2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2632 0.9619 2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1281 -1.9568 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5852 -2.9638 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6476 1.5268 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5838 2.6057 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8884 2.2672 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7308 1.7160 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5277 -1.9906 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9405 -1.6411 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8547 -3.0363 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4034 2.6482 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1247 3.0876 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7714 2.9358 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4418 -0.0568 -3.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0733 -1.6543 -3.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7395 -1.2343 -3.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 26 1 0 0 0 0
2 20 2 0 0 0 0
3 24 2 0 0 0 0
4 26 2 0 0 0 0
5 6 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 12 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 23 2 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1
4.3 InChlKey
CKFBRGLGTWAVLG-GOMYTPFNSA-N
4.4 Canonical SMILES
CC(=O)C1(C(=C)CC2C1(CCC3C2CCC4=CC(=O)CCC34)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)OC(=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
