3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-4.6987 -0.9721 0.4288 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1305 -1.2135 0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0577 -0.7904 1.7191 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3703 0.4149 -0.5674 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9399 2.5634 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9780 1.5670 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4644 1.9967 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 -0.3013 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4465 0.6433 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9325 -0.3093 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4783 1.5593 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4493 0.6278 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3548 2.2247 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8659 1.2456 -1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 0.9504 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9067 -1.2384 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6466 1.7016 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 0.7224 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9095 -1.2539 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8777 -2.1699 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3782 -2.1776 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9173 -2.2902 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0083 -3.5004 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1937 2.9926 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 3.4240 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 0.6617 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 2.2716 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8259 0.6396 2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0546 2.8081 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1933 1.0707 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3327 1.8957 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 0.1428 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5299 -1.2510 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3149 -1.2784 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2429 -2.8892 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7351 0.3364 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1341 -2.9030 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3873 -2.1293 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5394 -4.3537 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5410 -3.6762 1.0984 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 22 1 0 0 0 0
4 15 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 19 2 0 0 0 0
11 12 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(naphthalen-2-ylmethyl)phenyl]ethenesulfonamide
4.2 InChl
InChI=1S/C19H17NO2S/c1-2-23(21,22)20-19-11-8-15(9-12-19)13-16-7-10-17-5-3-4-6-18(17)14-16/h2-12,14,20H,1,13H2
4.3 InChlKey
IUZGUIPYVGPQFT-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CS(=O)(=O)NC1=CC=C(C=C1)CC2=CC3=CC=CC=C3C=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
