3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
2.9847 0.9752 -0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0420 -0.7924 0.9681 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4204 2.1999 -1.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 0.2615 -1.5989 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7388 -1.1245 0.1143 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6976 -0.8075 -0.3250 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4097 0.1874 0.6299 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5697 -0.2298 0.8156 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9045 -0.0452 1.0593 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6973 -0.6811 -0.1406 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5406 0.8927 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 -0.1294 0.0759 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9218 1.0903 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5482 -1.7570 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0175 -1.9841 -0.6434 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5524 -1.9387 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 -1.4254 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6215 1.2719 1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6983 -1.1845 2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 0.3219 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9921 -0.9780 2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7777 2.2825 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 -2.6446 -1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1328 0.0359 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4933 1.6360 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1743 1.2663 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1025 1.0481 -1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0224 2.2526 -2.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7024 -1.8614 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6207 -0.0523 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4189 0.8770 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6934 -0.9580 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9516 1.8842 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 0.3350 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 1.8230 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 1.5400 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 -1.1288 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 -2.7220 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0379 -2.7121 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2977 -2.1576 -1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4223 -2.8642 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3810 -1.3114 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 -2.2149 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6265 1.0214 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1095 1.7463 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7308 -1.4630 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2650 -0.7167 2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2105 -2.1188 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0201 0.5437 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6609 -0.0914 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4634 -1.9242 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5779 -0.4981 3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0361 -1.2243 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8147 2.6667 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3705 3.1339 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8303 -2.7710 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3566 -3.6377 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6957 -2.0621 -2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6477 1.0899 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 1.4998 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 2.1323 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9685 3.1583 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9198 2.3041 -3.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1490 2.1740 -3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 27 1 0 0 0 0
2 24 2 0 0 0 0
3 25 2 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 23 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5S,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C24H36O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h14,18-21H,6-13H2,1-5H3/t14-,18+,19-,20-,21-,22+,23-,24-/m0/s1
4.3 InChlKey
WUGYQVQMQZFLHU-ACWFTSFSSA-N
4.4 Canonical SMILES
CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1CC(=O)CC4)C
4.5 lsomeric SMILES
C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4([C@H]1CC(=O)CC4)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
