3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
1.8693 2.0476 -0.5089 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 2.1861 -1.9313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8304 2.9061 0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 2.1198 0.3214 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6135 1.1423 -0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3686 0.3788 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1486 -2.2328 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9833 -0.6131 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1346 0.0969 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3764 -1.9296 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5277 -1.2196 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7342 1.1471 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7792 0.1584 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5695 -3.6403 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6419 -0.3049 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8464 -0.2572 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0373 2.0975 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6209 -1.2307 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8256 -1.1829 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7127 -1.6696 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3779 -0.3980 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4331 0.8701 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0752 -2.7101 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1292 -1.4436 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3921 2.4037 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6644 -3.8340 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 -4.3508 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5338 -3.8375 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5771 -0.0026 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1706 0.1157 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5215 1.7577 2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1087 2.1734 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7014 3.1081 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3079 -1.6147 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8984 -1.5237 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4743 -2.3913 -0.8039 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 6 1 0 0 0 0
4 5 1 0 0 0 0
4 25 1 0 0 0 0
5 12 2 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 11 2 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 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 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-N-[(E)-1-phenylethylideneamino]benzenesulfonamide
4.2 InChl
InChI=1S/C15H16N2O2S/c1-12-8-10-15(11-9-12)20(18,19)17-16-13(2)14-6-4-3-5-7-14/h3-11,17H,1-2H3/b16-13+
4.3 InChlKey
MIXFDFCKBMCLGN-DTQAZKPQSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NN=C(C)C2=CC=CC=C2
4.5 lsomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C(\C)/C2=CC=CC=C2
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
