3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
114116 0 1 0 0 0 0 0999 V2000
-6.1496 0.6865 1.5031 Si 0 0 0 0 0 0 0 0 0 0 0 0
-2.1148 -3.1910 -1.2815 Si 0 0 0 0 0 0 0 0 0 0 0 0
5.8453 0.4237 -0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7351 0.2929 -0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0086 -1.5205 -1.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8363 -2.3829 2.9716 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3754 2.4112 0.1649 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4247 2.8302 -0.9836 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7291 2.4905 -0.5821 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8988 1.9762 -2.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4244 1.8859 -1.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2252 3.4256 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9908 2.8507 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9201 1.8342 0.1015 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1032 0.9795 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7660 3.5309 1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7660 3.7725 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 2.3405 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 2.1498 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6307 -0.2658 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 2.2066 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3678 1.5049 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5201 -1.7711 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 1.5556 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3618 0.1587 -0.4245 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1706 0.6109 -2.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7918 -0.7608 -2.1904 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3112 -2.6352 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2401 -0.6888 -1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9396 0.2398 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0918 -4.1204 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8079 -2.3211 1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 -3.9781 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5298 0.9912 -3.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0458 -0.2014 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9467 2.5409 1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6546 -3.7857 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2105 -3.8028 -3.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1632 -1.2756 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2914 0.6035 3.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8856 1.0120 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7367 -5.5174 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4806 -3.5094 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 -3.5769 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 3.8723 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9597 3.5572 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6389 2.4281 -3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4674 0.9692 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9399 2.4646 -2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7396 0.8456 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5547 4.4190 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8681 3.1513 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8825 2.0824 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2708 0.2089 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0697 0.8543 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7432 0.7495 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6876 4.3491 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4874 2.6177 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 4.8025 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2264 3.7468 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2780 3.4349 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4025 1.9833 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0944 1.9959 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2698 1.4764 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2760 -0.0189 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6775 0.0332 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6392 2.8355 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4550 -2.0355 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8333 -1.9962 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7786 2.1238 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4084 2.1226 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 -0.3629 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7878 -1.2330 -3.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8594 -0.2269 -2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6989 -1.6627 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0289 -4.3782 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4460 -4.3828 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6116 -4.7538 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0134 -1.3158 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3574 -3.0058 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2256 -2.4083 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4133 0.3060 -4.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1451 1.9949 -3.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3367 -2.9473 3.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0836 -1.2839 2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0061 0.1229 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3525 0.0135 3.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2816 3.0939 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5299 2.8865 2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9048 2.8020 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5415 -3.7153 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5652 -4.8337 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8236 -3.1925 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3793 -3.4097 -3.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1772 -4.8949 -3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1472 -3.4869 -3.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5448 -1.8762 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9338 -1.5890 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2085 -1.5436 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6721 0.0635 4.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1920 1.6751 3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3337 0.3385 3.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7981 2.0977 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6855 0.7826 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9318 0.7480 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1517 -5.9793 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8190 -5.9171 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5976 -5.8750 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3537 -3.7946 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3693 -2.4204 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3994 -3.9577 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6629 -3.9284 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5614 -4.0111 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 -2.4891 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 30 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 14 1 0 0 0 0
3 20 1 0 0 0 0
4 25 1 0 0 0 0
5 27 1 0 0 0 0
6 28 1 0 0 0 0
6 84 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 45 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 46 1 0 0 0 0
10 11 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
12 16 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 18 1 0 0 0 0
14 53 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
16 17 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
17 59 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 1 0 0 0 0
19 64 1 0 0 0 0
20 23 1 0 0 0 0
20 65 1 0 0 0 0
20 66 1 0 0 0 0
21 22 2 0 0 0 0
21 67 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 28 1 0 0 0 0
23 68 1 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 29 1 0 0 0 0
25 72 1 0 0 0 0
26 27 1 0 0 0 0
26 34 2 0 0 0 0
27 29 1 0 0 0 0
27 73 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 39 1 0 0 0 0
30 40 1 0 0 0 0
30 41 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 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 82 1 0 0 0 0
34 83 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
37 91 1 0 0 0 0
37 92 1 0 0 0 0
37 93 1 0 0 0 0
38 94 1 0 0 0 0
38 95 1 0 0 0 0
38 96 1 0 0 0 0
39 97 1 0 0 0 0
39 98 1 0 0 0 0
39 99 1 0 0 0 0
40100 1 0 0 0 0
40101 1 0 0 0 0
40102 1 0 0 0 0
41103 1 0 0 0 0
41104 1 0 0 0 0
41105 1 0 0 0 0
42106 1 0 0 0 0
42107 1 0 0 0 0
42108 1 0 0 0 0
43109 1 0 0 0 0
43110 1 0 0 0 0
43111 1 0 0 0 0
44112 1 0 0 0 0
44113 1 0 0 0 0
44114 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1S)-1-[(1S,3aS,4E,7aS)-4-[(2Z)-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]ethoxy]-2-methylbutan-2-ol
4.2 InChl
InChI=1S/C38H70O4Si2/c1-27-30(25-31(41-43(12,13)35(3,4)5)26-34(27)42-44(14,15)36(6,7)8)19-18-29-17-16-22-38(11)32(20-21-33(29)38)28(2)40-24-23-37(9,10)39/h18-19,28,31-34,39H,1,16-17,20-26H2,2-15H3/b29-18+,30-19-/t28-,31+,32+,33-,34-,38+/m0/s1
4.3 InChlKey
VIQGGYZFTMULIY-LVMQTPCQSA-N
4.4 Canonical SMILES
CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C)OCCC(C)(C)O
4.5 lsomeric SMILES
C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C)OCCC(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
