3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
112115 0 1 0 0 0 0 0999 V2000
-3.7524 3.9601 0.0524 Si 0 0 0 0 0 0 0 0 0 0 0 0
-5.6172 -2.3222 0.2593 Si 0 0 0 0 0 0 0 0 0 0 0 0
9.9115 0.9401 -0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9155 2.8870 -0.9259 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8373 -0.8705 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5314 -2.2522 -0.1701 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7344 -1.6619 0.6052 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3726 -1.5746 0.6024 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3427 -0.1837 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8118 -0.1112 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 -3.7810 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1022 -1.8195 -0.0434 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0337 -1.9863 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5777 -1.8622 -1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 -4.2609 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8274 -3.4870 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6562 -3.2270 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0643 -0.7901 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 -1.1456 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6696 0.1384 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2135 2.5884 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6228 1.1670 0.2859 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1751 -1.5846 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7051 3.6720 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2618 3.2621 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1110 -0.7427 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9144 0.7527 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1063 1.4863 -0.7553 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4009 -1.1948 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6108 -0.4560 -1.3823 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4175 1.0632 -1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 5.6437 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3145 -2.3831 2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5127 -2.1639 -2.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8100 3.2985 1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5229 4.1859 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3948 -3.7438 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0244 -2.6012 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 5.5124 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8403 6.2350 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7110 6.6144 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1760 -2.2370 3.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3270 -1.2351 2.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0334 -3.7292 2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7648 -2.1259 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3820 -1.9421 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7872 0.4982 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6484 0.1523 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3494 0.4073 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5579 0.4471 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4994 -4.0841 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 -4.3113 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0435 -1.6689 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 -0.8117 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6148 -2.0156 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3089 -2.4712 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 -5.3280 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9580 -4.1747 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7376 -3.7849 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 -3.8581 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5661 -3.5362 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7199 -3.2740 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1573 -3.9681 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2666 -0.8196 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3469 -0.0950 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4743 0.1671 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1307 2.8220 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7452 1.0199 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 -2.6379 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3238 3.4006 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9472 4.6315 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5341 3.9452 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9114 2.7146 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0260 1.1195 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 1.0922 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 1.2201 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4952 -0.6600 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4344 1.4200 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2719 1.5177 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1803 0.0322 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4796 -2.4618 -3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6443 -2.6772 -3.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8037 3.0750 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2697 4.0235 2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4052 2.3816 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5524 4.2890 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1520 3.3394 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9792 5.0775 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7904 -4.6615 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4508 -3.5081 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1895 -3.9658 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6490 -2.6946 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7329 -1.7684 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5671 -3.5218 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4724 5.1437 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8677 4.8305 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9742 6.4854 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8359 6.3801 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2696 5.5906 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 7.2140 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 6.7965 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7897 6.2580 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2129 7.5912 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5743 -2.2547 4.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4452 -3.0510 2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6341 -1.2909 2.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1818 -1.3106 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8657 -0.2514 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7272 -1.2521 3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4443 -3.7661 3.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8754 -3.8801 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3605 -4.5880 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 32 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
2 5 1 0 0 0 0
2 33 1 0 0 0 0
2 37 1 0 0 0 0
2 38 1 0 0 0 0
3 22 1 0 0 0 0
3 80 1 0 0 0 0
4 28 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 45 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
11 15 1 0 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 53 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
15 16 1 0 0 0 0
15 57 1 0 0 0 0
15 58 1 0 0 0 0
16 59 1 0 0 0 0
16 60 1 0 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
17 63 1 0 0 0 0
18 20 2 0 0 0 0
18 64 1 0 0 0 0
19 23 1 0 0 0 0
19 65 1 0 0 0 0
20 22 1 0 0 0 0
20 66 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 67 1 0 0 0 0
22 68 1 0 0 0 0
23 26 2 0 0 0 0
23 69 1 0 0 0 0
24 25 1 0 0 0 0
24 70 1 0 0 0 0
24 71 1 0 0 0 0
25 72 1 0 0 0 0
25 73 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
27 74 1 0 0 0 0
27 75 1 0 0 0 0
28 31 1 0 0 0 0
28 76 1 0 0 0 0
29 30 1 0 0 0 0
29 34 2 0 0 0 0
30 31 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 39 1 0 0 0 0
32 40 1 0 0 0 0
32 41 1 0 0 0 0
33 42 1 0 0 0 0
33 43 1 0 0 0 0
33 44 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
37 89 1 0 0 0 0
37 90 1 0 0 0 0
37 91 1 0 0 0 0
38 92 1 0 0 0 0
38 93 1 0 0 0 0
38 94 1 0 0 0 0
39 95 1 0 0 0 0
39 96 1 0 0 0 0
39 97 1 0 0 0 0
40 98 1 0 0 0 0
40 99 1 0 0 0 0
40100 1 0 0 0 0
41101 1 0 0 0 0
41102 1 0 0 0 0
41103 1 0 0 0 0
42104 1 0 0 0 0
42105 1 0 0 0 0
42106 1 0 0 0 0
43107 1 0 0 0 0
43108 1 0 0 0 0
43109 1 0 0 0 0
44110 1 0 0 0 0
44111 1 0 0 0 0
44112 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,1S,4R)-4-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol
4.2 InChl
InChI=1S/C39H68O3Si2/c1-27(16-23-35(40)30-18-19-30)33-21-22-34-29(15-14-24-39(33,34)9)17-20-31-25-32(41-43(10,11)37(3,4)5)26-36(28(31)2)42-44(12,13)38(6,7)8/h16-17,20,23,27,30,32-36,40H,2,14-15,18-19,21-22,24-26H2,1,3-13H3/b23-16+,29-17+,31-20+/t27-,32-,33-,34+,35-,36+,39-/m1/s1
4.3 InChlKey
DIMYHZDULFSWLS-YFSXTQNDSA-N
4.4 Canonical SMILES
CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C\4/C[C@H](C[C@@H](C4=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
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
