3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-2.7577 -0.8567 0.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5078 1.5524 -0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0033 2.0036 1.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8900 -1.4544 1.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8586 -1.2067 -0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 0.8487 -0.2531 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3380 -0.2000 -1.0530 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1507 0.1482 -1.1713 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7632 0.2510 0.2603 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5689 0.2547 -0.4098 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5712 0.8812 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3083 0.5686 0.2443 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1517 -0.3741 -2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 1.1939 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6183 -0.2299 -1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9081 -0.9039 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0868 2.2736 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 -0.3897 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3910 -0.5684 -2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 0.3776 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5961 2.0163 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6691 1.2127 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3783 0.2841 1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1552 -1.0436 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8748 -0.8103 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6828 1.7297 1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 -1.5039 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9988 -2.6494 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3148 -3.4053 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3919 -1.1647 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2572 1.1068 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6579 -0.7532 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7202 -0.0825 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0679 1.6358 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9753 -1.3498 -2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9037 0.3940 -3.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 2.2376 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2879 1.1130 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1155 0.4791 -2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1029 -1.2000 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4981 -0.9589 -3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 -1.8976 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 2.6427 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5519 2.3201 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6031 3.0034 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 0.3558 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 -1.3591 -2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4473 -0.5445 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5375 1.1977 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 2.7491 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6698 2.1879 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1111 2.2544 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6802 0.0489 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8572 1.2250 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6218 -1.7239 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1107 2.6575 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2673 1.0006 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1760 -3.3337 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8560 -2.2446 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4832 1.1582 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4837 -3.8271 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3142 -4.2261 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1573 -2.7450 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 27 1 0 0 0 0
2 22 2 0 0 0 0
3 26 1 0 0 0 0
3 60 1 0 0 0 0
4 25 2 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
4.2 InChl
InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1
4.3 InChlKey
GPNHMOZDMYNCPO-PDUMRIMRSA-N
4.4 Canonical SMILES
CCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)CO
4.5 lsomeric SMILES
CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)CO
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
