3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
1.6208 -2.8771 -0.4214 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 -2.6115 1.2535 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2607 3.0499 -0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9007 1.0387 -0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2167 -1.1391 0.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7150 -0.3741 -1.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8075 -0.6348 0.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7244 -0.5542 -0.2166 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3827 0.6717 0.5001 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8904 0.4300 0.2298 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6227 -1.6887 0.3531 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7905 -0.5241 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 0.7403 -0.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0521 -1.0996 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6582 -0.6613 -0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4734 0.6531 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8332 1.9540 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5001 -1.8574 0.1859 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8781 1.2104 1.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9948 -1.7625 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8650 -0.5601 -1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1188 0.7132 2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2262 -0.7149 -0.2917 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6873 1.9614 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5502 1.7427 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4260 1.2611 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9155 1.4287 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7813 0.6370 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2835 0.5775 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9688 2.6581 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8124 -1.0791 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7401 -1.7640 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8924 0.4307 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2388 -0.2570 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9964 -0.9993 -1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0945 0.6758 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3384 -1.9561 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5028 -1.3964 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 -1.5223 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3749 -0.8654 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1708 2.1085 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1441 2.8271 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3540 -2.4281 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 1.2316 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4471 -2.7383 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1503 -1.6050 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 0.3057 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3856 -1.4484 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 -0.5779 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6339 -0.0888 2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 0.6272 2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 1.6624 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 1.8109 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6104 2.7515 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4907 1.5011 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8986 2.1874 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 0.5396 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8033 0.8463 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4277 2.3576 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2805 -0.3889 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9499 1.2054 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2495 -3.4952 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 3.2447 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8498 3.1588 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 2.7280 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5684 -0.3580 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4789 -2.0656 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4691 -2.7808 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3202 -1.5940 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8291 -1.7261 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 -3.4915 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0477 1.4201 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2559 -0.1531 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5585 -0.2295 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2581 -1.0299 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9564 -2.0240 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7549 -0.4174 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 62 1 0 0 0 0
2 18 1 0 0 0 0
2 71 1 0 0 0 0
3 24 2 0 0 0 0
4 28 2 0 0 0 0
5 31 1 0 0 0 0
5 74 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 34 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 20 1 0 0 0 0
15 23 1 0 0 0 0
15 40 1 0 0 0 0
16 24 1 0 0 0 0
17 24 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 28 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 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
27 58 1 0 0 0 0
27 59 1 0 0 0 0
29 33 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(4S,5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C28H42O7/c1-15(7-8-22(34)35-6)16-11-21(33)28(5)24-17(30)12-19-25(2,10-9-20(32)26(19,3)14-29)23(24)18(31)13-27(16,28)4/h15-17,19,21,29-30,33H,7-14H2,1-6H3/t15-,16-,17+,19-,21+,25+,26-,27-,28+/m1/s1
4.3 InChlKey
VGRAGVJGXZADGV-BDXPFUGGSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)CO)C)O)C)C)O
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)[C@]4(C)CO)C)O)C)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
