3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
97101 0 1 0 0 0 0 0999 V2000
2.2142 2.8584 -1.0876 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3990 -1.0260 -0.8284 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2548 -0.9026 -0.8677 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6312 -1.2014 0.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8617 -0.1321 1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5952 -3.0557 0.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5707 -2.0411 -0.7116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3304 -0.2763 0.3685 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8069 0.1144 0.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3331 1.4744 0.7493 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2246 0.9348 -0.0784 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9920 0.6840 -0.2813 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0897 1.7760 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3133 2.6026 0.3197 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7862 0.6831 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7979 -1.0514 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7868 2.2613 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6824 -0.6388 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6705 -1.5039 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3807 1.2604 0.1275 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1114 -0.8286 -0.2428 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5988 -0.6837 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0868 -1.5288 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2512 1.4315 2.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2037 2.7828 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7618 2.9352 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5873 0.7543 -0.6430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8708 0.5418 -1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4342 1.5296 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4482 1.1445 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9023 1.3396 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8683 -0.7415 -0.5259 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9028 0.3800 -0.7923 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1936 0.2568 -0.0052 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0288 -2.1880 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2070 -0.7666 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8895 -2.5932 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3605 -2.2580 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6888 -0.3605 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4183 -0.9459 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 -3.0214 2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7778 0.2889 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9923 1.0612 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0676 3.5400 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0282 -1.6196 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 -1.7654 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9688 2.2350 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4017 3.0787 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2688 -1.4604 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9633 -0.5752 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9896 -1.5478 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 -2.4343 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5433 1.0474 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1081 -1.3080 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7946 0.1711 2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7660 -1.2364 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4634 -1.3431 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3759 -2.5691 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0819 -1.0554 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2277 1.4529 2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7249 0.5435 2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 2.3044 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8483 3.3068 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3916 3.1701 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 3.8557 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 1.0106 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5155 -0.2544 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 0.2964 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1458 1.4690 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5275 1.4546 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1899 2.5921 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0920 1.2021 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5202 0.9131 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0152 0.6487 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3587 2.2258 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9471 1.3342 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0648 2.3697 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7841 3.6199 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2681 -1.3220 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1042 0.6965 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6726 1.2407 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9331 -2.8139 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2382 -3.1531 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8623 -3.1894 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2210 -2.2469 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9842 -1.4185 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4566 -1.0151 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4443 -1.0624 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1274 0.6426 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8743 -0.3872 -2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9366 0.0036 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1346 -1.6587 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1214 -1.3605 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -2.8067 2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2575 -2.4650 3.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 -4.0912 2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2206 -2.6695 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 78 1 0 0 0 0
2 21 1 0 0 0 0
2 35 1 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 32 1 0 0 0 0
4 37 1 0 0 0 0
5 34 1 0 0 0 0
5 87 1 0 0 0 0
6 35 2 0 0 0 0
7 36 1 0 0 0 0
7 97 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 42 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 28 1 0 0 0 0
13 26 2 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 25 1 0 0 0 0
20 27 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 33 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 79 1 0 0 0 0
33 34 1 0 0 0 0
33 80 1 0 0 0 0
34 36 1 0 0 0 0
34 81 1 0 0 0 0
35 38 1 0 0 0 0
36 39 1 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
40 93 1 0 0 0 0
41 94 1 0 0 0 0
41 95 1 0 0 0 0
41 96 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C34H56O7/c1-10-39-29-20(17-22(41-29)28(37)31(5,6)38)21-11-12-23-32(21,7)15-13-24-33(8)16-14-27(40-19(2)35)30(3,4)25(33)18-26(36)34(23,24)9/h12,20-22,24-29,36-38H,10-11,13-18H2,1-9H3/t20-,21-,22+,24+,25-,26+,27+,28-,29-,32-,33+,34-/m0/s1
4.3 InChlKey
ASHVARJLPTVMFR-ZTZMBHDWSA-N
4.4 Canonical SMILES
CCO[C@@H]1[C@@H](C[C@@H](O1)[C@@H](C(C)(C)O)O)[C@@H]2CC=C3[C@]2(CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O)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
