3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98103 0 1 0 0 0 0 0999 V2000
3.0731 1.0058 0.7871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 -0.9132 1.9496 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2355 -0.4011 1.6605 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8560 1.4053 -0.8895 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5776 2.2866 -2.1094 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5823 0.2827 -0.2105 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6367 -0.9238 -0.0464 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1892 -0.6175 -0.4439 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6550 0.5677 0.4121 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9142 -0.3877 0.2059 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0926 1.3848 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 0.9488 0.0118 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3697 -2.0581 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6334 1.7741 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8579 -1.7720 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2986 -1.8537 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1903 0.3791 -0.1098 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6608 0.8301 -1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3125 -0.3109 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 1.8278 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8357 -1.5453 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1351 1.7368 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1862 -0.1215 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 2.0520 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3930 -0.5886 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6873 0.7278 0.9606 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3913 1.5032 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7360 0.1070 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9349 -0.8504 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3091 -0.2256 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 0.0959 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6198 0.8663 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4336 -1.2614 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3523 0.5306 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4614 -0.5682 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0572 0.4891 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1123 -1.7985 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3032 0.2976 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3612 -1.9753 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9781 -0.9227 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2860 -1.0348 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7873 0.0352 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0877 1.3293 -1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0368 -2.3334 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6151 -1.1987 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1529 -0.3488 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6196 0.1954 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8866 -0.5806 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1755 1.0619 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6766 2.3003 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 -2.0523 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0761 -3.0394 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6085 2.3127 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3127 2.4897 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2963 -2.5493 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3675 -1.7919 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5315 -2.3530 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 -2.5759 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1395 0.8386 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1183 0.1186 -2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2488 1.7539 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6780 1.0788 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0618 2.8083 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7728 1.3584 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1734 -2.4023 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6040 2.7212 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1124 1.9220 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6469 1.1998 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4696 0.3459 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7116 -1.0852 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2891 2.6220 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 2.6752 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4506 -1.1428 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2846 -1.3265 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5159 0.1959 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4937 1.1052 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2860 2.0919 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5862 2.2312 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7075 0.6319 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9017 0.8557 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9721 -1.3416 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7524 -1.6486 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2689 0.2380 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9351 1.7144 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6316 1.2595 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5577 0.4820 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2349 -2.0394 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5342 -1.7460 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3928 -0.7958 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4649 0.5664 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5084 1.5165 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5967 1.4706 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6526 -2.6291 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8332 -2.9510 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7510 -0.0118 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2610 -2.6195 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9929 -2.2705 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4572 -3.1337 -1.2491 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 45 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 46 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 47 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 48 1 0 0 0 0
11 14 1 0 0 0 0
11 49 1 0 0 0 0
11 50 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 51 1 0 0 0 0
13 52 1 0 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
16 21 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
17 25 1 0 0 0 0
17 27 1 0 0 0 0
17 59 1 0 0 0 0
18 60 1 0 0 0 0
18 61 1 0 0 0 0
18 62 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 63 1 0 0 0 0
20 64 1 0 0 0 0
21 65 1 0 0 0 0
22 66 1 0 0 0 0
22 67 1 0 0 0 0
22 68 1 0 0 0 0
23 26 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
24 26 1 0 0 0 0
24 71 1 0 0 0 0
24 72 1 0 0 0 0
25 28 1 0 0 0 0
25 73 1 0 0 0 0
25 74 1 0 0 0 0
26 75 1 0 0 0 0
27 76 1 0 0 0 0
27 77 1 0 0 0 0
27 78 1 0 0 0 0
28 29 1 0 0 0 0
28 79 1 0 0 0 0
28 80 1 0 0 0 0
29 30 1 0 0 0 0
29 81 1 0 0 0 0
29 82 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 83 1 0 0 0 0
31 34 1 0 0 0 0
32 84 1 0 0 0 0
32 85 1 0 0 0 0
32 86 1 0 0 0 0
33 87 1 0 0 0 0
33 88 1 0 0 0 0
33 89 1 0 0 0 0
34 90 1 0 0 0 0
34 91 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 92 1 0 0 0 0
37 39 2 0 0 0 0
37 93 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 94 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 95 1 0 0 0 0
44 96 1 0 0 0 0
44 97 1 0 0 0 0
44 98 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-methyl-2-oxochromen-7-yl)oxyacetate
4.2 InChl
InChI=1S/C39H54O5/c1-24(2)8-7-9-25(3)32-14-15-33-31-12-10-27-21-29(16-18-38(27,5)34(31)17-19-39(32,33)6)43-37(41)23-42-28-11-13-30-26(4)20-36(40)44-35(30)22-28/h10-11,13,20,22,24-25,29,31-34H,7-9,12,14-19,21,23H2,1-6H3/t25-,29+,31+,32-,33+,34+,38+,39-/m1/s1
4.3 InChlKey
IZYSQEAJYKMVQY-ZJUJYQCMSA-N
4.4 Canonical SMILES
CC1=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
