3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
-0.9785 1.7366 0.6404 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 1.3764 -0.2032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9856 0.4033 -0.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5580 2.9514 0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6468 1.6489 2.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8305 -1.3821 0.6076 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0884 0.4397 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5016 2.2434 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 1.6878 -0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9517 0.5483 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1121 -0.7048 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8623 -1.6320 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 -0.1764 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8388 -0.4875 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9991 -1.7407 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3644 -1.5393 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8117 -2.7388 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1527 -2.6339 1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2169 3.2427 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8286 2.3002 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 2.3596 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2673 1.5892 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9463 1.4262 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4442 -0.8143 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6782 -0.2798 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8968 0.4746 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 -0.3912 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0084 -2.6272 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4719 -2.1760 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 -2.0108 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0110 -2.7964 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4015 -3.7085 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7593 -2.5802 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5078 -2.4535 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9479 -3.1307 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2671 -3.2749 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
11 15 2 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 16 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
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate
4.2 InChl
InChI=1S/C12H18O5S/c1-11-3-5-12(6-4-11)18(13,14)17-10-9-16-8-7-15-2/h3-6H,7-10H2,1-2H3
4.3 InChlKey
PBKGNJXLJQARIN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOC
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
