3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-0.1331 -0.0073 1.5635 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1452 1.2487 2.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 -1.2700 2.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2913 -0.0011 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8359 1.2093 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8391 -1.2065 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 -0.0043 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5198 0.0088 -1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9574 1.2143 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9606 -1.2017 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 2.5201 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2676 -2.5224 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1341 -1.2109 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 1.2049 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 0.0138 -2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8500 0.0009 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2774 -1.2083 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2796 1.2076 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0730 0.0040 -1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3982 2.1543 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 -2.1377 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4592 2.7249 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7598 3.3384 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2152 2.6324 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 -3.3294 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 -2.6293 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4999 -2.7565 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7489 -2.1693 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7523 2.1620 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3424 0.8960 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3481 -0.8646 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4102 0.0139 -3.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7202 -2.1548 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7238 2.1560 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1001 0.8865 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1009 -0.8743 -2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9693 0.0023 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,5-trimethyl-2-(4-methylphenyl)sulfonylbenzene
4.2 InChl
InChI=1S/C16H18O2S/c1-11-5-7-15(8-6-11)19(17,18)16-13(3)9-12(2)10-14(16)4/h5-10H,1-4H3
4.3 InChlKey
CGPHOZWFSFNOEQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2C)C)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
