3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
1.6499 1.2010 0.3318 S 0 0 1 0 0 0 0 0 0 0 0 0
-0.6159 -1.4351 -0.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3667 2.3841 1.2035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1830 -1.6261 1.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 -3.0356 -0.3992 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4250 1.2232 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9495 0.9091 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4099 -0.4071 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 1.6160 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7762 1.9493 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6969 -0.6830 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0631 1.6732 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3471 1.6962 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5235 0.3571 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1825 -2.0074 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8692 -3.8149 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7404 0.5105 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4449 2.2151 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1575 0.8436 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8681 2.5744 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 2.9796 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0627 -1.7058 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7067 2.4830 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2871 2.4712 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5645 0.7447 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1892 1.9365 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5256 0.1423 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8650 -3.2523 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 -4.8710 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8148 -3.5406 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8792 -3.6374 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
4 15 2 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 11 2 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
12 14 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(ethylsulfinylmethyl)phenyl] N-methylcarbamate
4.2 InChl
InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
4.3 InChlKey
OMOLDRXZKFFGJI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)CC1=CC=CC=C1OC(=O)NC
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
