3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
2.4179 -0.9643 -1.8757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 1.4436 1.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5126 -1.7582 0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4448 0.7433 -0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8343 1.3871 -1.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1426 3.0336 -0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1914 -0.6984 0.2386 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0570 -1.6172 -0.2648 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3157 -1.2877 0.3409 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6903 0.1840 -0.0303 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3932 -1.3456 -0.5034 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8371 0.7440 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1410 0.5922 0.4557 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5540 1.1944 0.3211 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6282 -3.0202 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1289 -2.8654 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 -2.2600 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4182 -0.7885 1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1423 -0.4832 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7702 -1.9124 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5022 1.9574 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 0.7238 1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7309 -0.9329 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9865 2.2824 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3152 -0.2195 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7833 1.1721 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0550 0.5442 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8647 2.0471 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3541 2.1044 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0468 -1.4769 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2785 -1.3980 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7347 0.1941 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8414 0.8341 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5814 1.4482 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 2.1556 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1552 -3.7493 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4920 -3.3735 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 -3.3577 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3590 -3.3774 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1410 -3.2846 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3841 -2.2516 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 -1.7484 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 -0.0083 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 -0.6763 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 -2.0651 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4914 -2.6155 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1938 1.9506 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9484 2.7742 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 -0.1117 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8130 1.6496 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3144 0.7490 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 -1.5023 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1716 3.2061 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 2.4288 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1869 2.1185 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9923 -1.0090 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 1.0178 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5565 0.9958 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6497 1.5968 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8344 1.6417 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 3.1490 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 52 1 0 0 0 0
2 14 1 0 0 0 0
2 55 1 0 0 0 0
3 23 2 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 26 2 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 25 2 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 27 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-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/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
4.3 InChlKey
ALEXXDVDDISNDU-JZYPGELDSA-N
4.4 Canonical SMILES
CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
4.5 lsomeric SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)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
