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
-2.1439 -0.0225 -1.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9562 -2.2389 1.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5912 -1.6637 0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9943 -0.4763 -0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4617 -0.5560 -2.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4067 1.2882 -0.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1267 0.9288 -0.0930 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0813 -0.2471 0.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2332 0.8223 0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9410 -0.4944 0.1337 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4019 -0.6181 0.7110 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3208 0.2170 -0.6018 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4012 -1.5441 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0273 -1.7482 0.2836 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9946 2.1603 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0935 2.0723 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3929 1.7410 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5427 1.9511 0.8326 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1312 0.6652 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4682 -0.3520 1.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1518 -1.8797 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4485 -0.7286 2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5955 -0.4958 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 -1.7689 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1221 0.6660 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3006 3.2479 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4970 -0.5652 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8726 0.3011 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2159 0.1391 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3074 -0.8008 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0926 0.9251 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0759 0.7805 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 -0.3750 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 -1.5326 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0225 -2.4104 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 -2.5601 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6282 3.0356 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 2.4232 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6240 2.9468 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 2.2661 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0956 2.0388 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 2.2884 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5329 1.8746 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9987 -1.2854 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5927 -0.3485 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1097 0.4697 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 -2.7845 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0502 -2.0391 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2144 -1.7393 2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 -0.5006 2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7564 -0.0496 2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7635 -1.6781 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1781 -2.6623 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1637 -0.9817 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6275 1.5700 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8303 4.0970 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3379 3.1919 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3043 3.4702 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6667 -2.8920 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9587 0.6103 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8619 1.1681 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1628 -1.1000 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3105 -1.6754 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2737 -0.2960 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 54 1 0 0 0 0
2 14 1 0 0 0 0
2 59 1 0 0 0 0
3 23 2 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 27 2 0 0 0 0
6 29 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 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 20 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 19 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 14 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
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 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 19 1 0 0 0 0
18 26 1 0 0 0 0
18 43 1 0 0 0 0
19 25 2 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 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 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 28 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 30 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
4.2 InChl
InChI=1S/C24H34O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h10,13,16-17,19,21,27,29H,5-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1
4.3 InChlKey
ZWEFPCOQVDIOJD-LFYFAGGJSA-N
4.4 Canonical SMILES
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)CC4)C)O)C)(C(=O)COC(=O)C)O
4.5 lsomeric SMILES
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C(=O)COC(=O)C)O
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
