3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101106 0 1 0 0 0 0 0999 V2000
2.7918 1.2377 0.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3510 -0.4621 2.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9658 0.0355 1.7694 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5821 1.4629 -1.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3015 2.1624 -2.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8446 0.2373 -0.2559 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8841 -0.9133 0.1050 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4378 -0.6535 -0.3280 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9265 0.6612 0.3300 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1706 -0.3771 0.2549 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3776 1.4844 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4470 0.9950 -0.1176 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5959 -2.1574 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9215 1.8429 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0900 -1.8529 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5320 -1.8294 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4544 0.3103 -0.1872 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9188 0.5445 -1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5679 -0.2629 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8664 2.0535 0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 -1.5049 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 1.5599 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 -0.0614 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6389 2.2796 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6435 -0.6698 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4086 0.9708 0.8711 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6789 1.5806 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9937 -0.0421 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1797 -1.0003 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5598 -0.4529 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6621 0.4403 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6701 -1.4932 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8936 0.7849 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0749 0.8472 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1987 -0.2072 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7856 0.7362 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8656 -1.4002 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0389 0.4693 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1216 -1.6536 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7298 -0.7161 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0443 -0.9133 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5363 0.0487 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8198 1.3047 -1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8124 -2.1771 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4785 -3.2492 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8675 -1.0131 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3965 -0.5579 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8946 0.4605 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1492 -0.3936 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4646 1.3319 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9730 2.3625 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3862 -2.3214 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2922 -3.0596 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8961 2.2223 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6167 2.6765 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5914 -2.0352 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5230 -2.5247 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7272 -2.6731 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7659 -2.1736 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4017 0.6055 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3610 -0.2757 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5188 1.4415 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9361 0.7389 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3701 3.0179 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0692 1.7432 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3988 -2.3566 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9066 0.8934 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3858 1.7023 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8916 2.5405 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2132 0.2516 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4668 -1.0038 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9771 2.9864 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 2.7585 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7012 -1.0661 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5186 -1.5247 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2367 0.5950 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8838 2.3105 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5798 2.1132 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7840 1.3491 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9645 0.3222 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1758 0.8190 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2183 -1.3283 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9806 -1.9026 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5178 -0.1539 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4548 -2.3774 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6333 -1.0877 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7719 -1.8164 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2196 1.6171 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9093 1.1344 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8345 0.5706 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2140 1.8947 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1959 0.7093 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3123 1.6884 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4117 -2.1429 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5908 -2.6035 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5038 -0.0659 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6803 -2.5495 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8884 -1.9668 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4228 -3.5359 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0769 -4.1466 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6926 -2.9144 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 31 1 0 0 0 0
2 31 2 0 0 0 0
3 34 1 0 0 0 0
3 35 1 0 0 0 0
4 38 1 0 0 0 0
4 43 1 0 0 0 0
5 43 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 18 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 47 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 48 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 49 1 0 0 0 0
11 14 1 0 0 0 0
11 50 1 0 0 0 0
11 51 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 52 1 0 0 0 0
13 53 1 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
15 56 1 0 0 0 0
15 57 1 0 0 0 0
16 21 1 0 0 0 0
16 58 1 0 0 0 0
16 59 1 0 0 0 0
17 25 1 0 0 0 0
17 27 1 0 0 0 0
17 60 1 0 0 0 0
18 61 1 0 0 0 0
18 62 1 0 0 0 0
18 63 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 64 1 0 0 0 0
20 65 1 0 0 0 0
21 66 1 0 0 0 0
22 67 1 0 0 0 0
22 68 1 0 0 0 0
22 69 1 0 0 0 0
23 26 1 0 0 0 0
23 70 1 0 0 0 0
23 71 1 0 0 0 0
24 26 1 0 0 0 0
24 72 1 0 0 0 0
24 73 1 0 0 0 0
25 28 1 0 0 0 0
25 74 1 0 0 0 0
25 75 1 0 0 0 0
26 76 1 0 0 0 0
27 77 1 0 0 0 0
27 78 1 0 0 0 0
27 79 1 0 0 0 0
28 29 1 0 0 0 0
28 80 1 0 0 0 0
28 81 1 0 0 0 0
29 30 1 0 0 0 0
29 82 1 0 0 0 0
29 83 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 84 1 0 0 0 0
31 34 1 0 0 0 0
32 85 1 0 0 0 0
32 86 1 0 0 0 0
32 87 1 0 0 0 0
33 88 1 0 0 0 0
33 89 1 0 0 0 0
33 90 1 0 0 0 0
34 91 1 0 0 0 0
34 92 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 93 1 0 0 0 0
37 39 2 0 0 0 0
37 94 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 95 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 44 1 0 0 0 0
42 43 1 0 0 0 0
42 96 1 0 0 0 0
44 45 1 0 0 0 0
44 97 1 0 0 0 0
44 98 1 0 0 0 0
45 99 1 0 0 0 0
45100 1 0 0 0 0
45101 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
4.2 InChl
InChI=1S/C40H56O5/c1-7-27-21-37(41)45-36-23-29(12-14-31(27)36)43-24-38(42)44-30-17-19-39(5)28(22-30)11-13-32-34-16-15-33(26(4)10-8-9-25(2)3)40(34,6)20-18-35(32)39/h11-12,14,21,23,25-26,30,32-35H,7-10,13,15-20,22,24H2,1-6H3/t26-,30+,32+,33-,34+,35+,39+,40-/m1/s1
4.3 InChlKey
IWMZZZKMYAZSLW-NALKGFHKSA-N
4.4 Canonical SMILES
CCC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C
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
