3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-2.9151 -0.8262 -1.5868 S 0 0 2 0 0 0 0 0 0 0 0 0
-0.0670 0.9089 1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6528 0.0012 -1.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -1.3755 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3860 -1.9875 -2.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7006 1.7985 0.2507 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9923 1.1470 -0.2467 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9732 3.1274 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8141 2.1068 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 4.0766 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0835 3.4248 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0854 -0.9188 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1826 0.4664 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7237 -0.4357 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4115 -0.8967 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2143 1.3818 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 -1.3490 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4882 0.9296 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0633 -1.6946 -1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1686 0.1967 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6573 -1.8831 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5302 -2.3246 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 -2.7584 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3303 -3.1155 2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 1.9820 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5740 0.8284 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5048 2.9412 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0283 3.6036 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7849 1.6805 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 2.3009 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 4.9881 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1907 4.3790 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6151 4.1088 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7394 3.2462 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 -1.6109 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0501 2.4471 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8406 -2.4174 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2585 1.6820 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6754 -1.0603 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4313 -2.5879 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0684 -2.0257 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3168 0.7637 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8971 0.8970 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1399 -0.2355 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7030 -1.3867 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6698 -2.2163 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0411 -2.7816 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3767 -1.8763 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1882 -3.1996 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6507 -3.4322 3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
4 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 3 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite
4.2 InChl
InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3
4.3 InChlKey
ZYHMJXZULPZUED-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#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
