3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
4.4833 -2.4827 0.1008 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7104 0.3172 -0.4333 Si 0 0 0 0 0 0 0 0 0 0 0 0
3.3936 -0.8441 -2.1161 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2593 0.7811 0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3411 3.3459 0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3564 -1.2767 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 -1.0899 1.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6976 -1.6744 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3402 -2.4201 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 0.0212 -2.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0214 1.6512 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6049 1.9582 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6876 2.1675 0.6075 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6416 1.0005 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0910 0.6026 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0714 0.3219 1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9703 -0.4735 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9508 -0.7542 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4003 -1.1519 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9412 -2.0197 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6550 -0.8118 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3279 -0.3164 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5992 -1.8484 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0766 -2.6059 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4742 -0.9156 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6959 -3.3476 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3643 -2.1887 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1799 -2.6354 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6885 -0.7348 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3861 -0.3129 -2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1449 0.9450 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2140 1.8513 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 2.5840 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9615 1.3560 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3972 1.9037 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 2.8350 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 2.3242 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2265 3.3812 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7753 1.1234 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7294 0.6198 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 -1.2738 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 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
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethanol
4.2 InChl
InChI=1S/C14H22ClFO2Si/c1-14(2,3)19(4,5)18-9-13(17)10-6-7-11(15)12(16)8-10/h6-8,13,17H,9H2,1-5H3/t13-/m0/s1
4.3 InChlKey
KTBITCVLPAOFPE-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OCC(C1=CC(=C(C=C1)Cl)F)O
4.5 lsomeric SMILES
CC(C)(C)[Si](C)(C)OC[C@@H](C1=CC(=C(C=C1)Cl)F)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
