3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
-6.9978 -0.6810 -0.2988 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 1.3242 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6664 0.5529 0.0791 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8061 -1.0184 -1.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4150 -3.3187 -0.4028 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4934 0.3390 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7867 0.6314 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4254 -0.7250 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9780 0.1031 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 1.3919 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1424 0.3195 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9640 1.0957 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2185 0.3900 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3973 0.3352 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 1.6238 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7455 -0.7281 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5466 -0.7175 2.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0522 1.9758 -1.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0669 1.2762 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8829 -2.0241 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1209 -0.9601 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4423 1.0441 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9693 -0.0738 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6850 -2.1561 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9414 1.3352 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3470 0.1990 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5971 -0.5751 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0064 -1.7243 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7123 -0.6820 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2699 0.5239 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0034 -0.0616 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 2.2146 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0879 -1.4228 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7695 -1.0544 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2651 -0.1343 2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0346 -1.6169 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 2.5400 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 1.1873 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 2.6719 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6724 2.1524 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8804 -2.0670 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3463 -2.9543 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9562 -1.8360 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1028 1.7337 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0426 -0.2428 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2344 -2.2746 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7687 -2.0705 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7863 -4.0757 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
5 24 1 0 0 0 0
5 48 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 15 2 0 0 0 0
10 18 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 21 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methanol
4.2 InChl
InChI=1S/C19H24O4S/c1-14-10-18(23-8-5-9-24(3,21)22)11-15(2)19(14)17-7-4-6-16(12-17)13-20/h4,6-7,10-12,20H,5,8-9,13H2,1-3H3
4.3 InChlKey
ROZUFBZGOOVXCF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1C2=CC=CC(=C2)CO)C)OCCCS(=O)(=O)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
