3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 84 0 1 0 0 0 0 0999 V2000
3.5652 -1.1083 1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3069 0.2109 -0.0902 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9968 0.0719 -0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0821 -0.8500 -1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1308 -2.0970 0.7257 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8219 -0.3639 -0.3363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7208 -0.3594 0.1913 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3738 -0.0868 0.9210 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4317 0.8742 0.1372 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4470 0.9305 -0.2808 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9286 1.1428 0.8924 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6148 -0.2185 1.2376 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1868 2.1607 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 1.8615 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5015 0.3875 -1.2975 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6513 -1.3958 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6080 -1.1979 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6752 -1.1552 2.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8007 -0.8031 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9237 1.9895 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1822 -0.9374 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0968 1.7272 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6935 1.9451 2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4569 1.2716 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1173 -0.0540 -0.8309 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8159 -0.0496 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9707 0.8676 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1166 -1.2478 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4275 0.3834 -0.9526 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5105 -1.1788 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4037 1.3804 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1130 0.7812 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6697 -1.4878 -0.1135 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7185 -0.5792 0.5422 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2503 -2.8153 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6326 0.3975 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1816 0.3758 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4708 -0.0135 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5581 2.7980 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 2.7483 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1697 1.4244 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9595 2.8080 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7234 1.1430 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 -1.9991 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 -2.0028 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6825 -0.9973 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 -2.2733 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1695 -2.1189 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4757 -0.7396 3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4453 -1.6612 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4148 -0.4815 -2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4747 2.9418 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7831 2.2657 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3730 -1.2885 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7331 -1.8269 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3507 2.0695 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6096 2.6165 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8244 1.1406 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 2.9634 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 1.4800 2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 2.0381 2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1700 1.9378 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6418 1.0979 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3655 -0.6068 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5881 -0.6523 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3109 1.1920 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7886 1.7401 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5139 -2.1357 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1101 0.8105 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1598 1.6555 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8792 2.2943 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3942 0.6663 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8893 1.4768 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8734 -1.7069 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1092 -1.0543 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9868 -2.6668 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7245 -3.3576 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4593 -3.4450 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4711 0.1852 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 65 1 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 27 1 0 0 0 0
3 30 1 0 0 0 0
4 29 1 0 0 0 0
4 33 1 0 0 0 0
5 30 2 0 0 0 0
6 34 1 0 0 0 0
6 79 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 30 1 0 0 0 0
28 68 1 0 0 0 0
29 31 1 0 0 0 0
29 69 1 0 0 0 0
31 32 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 34 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C29H44O6/c1-17-24(30)6-7-26(34-17)35-20-8-11-27(2)19(15-20)4-5-23-22(27)9-12-28(3)21(10-13-29(23,28)32)18-14-25(31)33-16-18/h14,17,19-24,26,30,32H,4-13,15-16H2,1-3H3/t17-,19-,20+,21-,22+,23-,24-,26-,27+,28-,29+/m1/s1
4.3 InChlKey
LDZRENBZALBYIS-DFZGXRPCSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H](CC[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O
4.5 lsomeric SMILES
-
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
