3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
3.0343 0.3594 -0.2475 Si 0 0 0 0 0 0 0 0 0 0 0 0
1.5495 0.0436 0.4625 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6651 -0.9913 -1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 0.5458 -0.0485 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8477 -0.0939 0.4173 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1605 -0.4975 0.5247 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9838 -1.5588 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3796 0.6773 -0.0452 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2627 1.9465 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 -1.8551 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2991 2.1120 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 2.8084 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3058 0.6579 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5951 -0.4224 0.0225 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5561 -1.1596 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2885 -0.9786 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 2.0028 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 0.4762 -2.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4998 -1.0522 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6431 -0.6678 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7888 -2.3527 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8178 -0.0929 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1753 -0.3679 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3613 -2.2116 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6931 -1.7196 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 0.6865 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3206 1.8637 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 2.4573 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8652 -2.3597 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6314 -2.5442 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0847 2.7381 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 2.1012 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0825 3.7462 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 3.0923 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2490 1.1425 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2709 -0.3150 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5113 1.2613 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9145 0.6235 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3149 -2.2269 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5800 -1.0908 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5394 -0.7452 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5842 -0.9108 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7762 2.0939 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 2.8472 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 2.0943 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8623 0.6302 -2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 1.3203 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 -0.4370 -2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8934 -0.1130 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5671 -1.2800 2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2187 -1.8400 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5664 -0.6316 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0745 0.2798 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3755 -1.4494 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 -2.3725 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8286 -2.6275 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5056 -3.1428 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
3 14 1 0 0 0 0
3 42 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-1-[(1S,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanol
4.2 InChl
InChI=1S/C18H36O2Si/c1-13(19)14-10-11-15-16(9-8-12-18(14,15)5)20-21(6,7)17(2,3)4/h13-16,19H,8-12H2,1-7H3/t13-,14+,15-,16?,18+/m0/s1
4.3 InChlKey
QDFQHDWFYMRCJG-MRVBUVOGSA-N
4.4 Canonical SMILES
CC(C1CCC2C1(CCCC2O[Si](C)(C)C(C)(C)C)C)O
4.5 lsomeric SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CCCC2O[Si](C)(C)C(C)(C)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
