3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-3.5244 -0.3925 0.0235 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4344 -1.5463 -0.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3588 -3.3354 0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2249 -2.2626 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9554 -0.6301 1.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4966 -0.3091 -1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 1.0973 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7080 -2.9060 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5516 -3.7617 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7575 -4.1195 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9947 -3.6192 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5119 1.8611 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9905 1.5243 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1620 3.4790 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 -1.7334 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7858 3.0519 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2644 2.7152 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5552 -0.3052 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 4.7517 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3466 -0.0030 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9422 0.7205 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 1.3247 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 2.0483 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9122 2.3502 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8180 -3.0097 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6389 -3.2107 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 -3.6415 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7473 -4.8151 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5821 -5.1719 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 -4.0201 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8610 -4.2297 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 -3.6779 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9834 1.5448 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0491 0.9423 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2259 -1.7917 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2541 -2.3226 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7128 3.6385 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7817 3.0366 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0964 4.9261 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 4.7246 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0464 5.5948 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8277 -0.7935 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 0.4978 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1407 1.5599 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 2.8467 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0500 3.3840 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 2 0 0 0 0
1 6 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 10 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 17 2 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 21 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 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate
4.2 InChl
InChI=1S/C18H22O5S/c1-16-7-9-18(10-8-16)24(19,20)23-14-13-21-11-12-22-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
4.3 InChlKey
NFEMXFVBUWGQRW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCC2=CC=CC=C2
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
