3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
5.7155 0.1350 1.2819 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7503 2.1428 -0.3717 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7731 3.1569 -1.4085 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4190 2.3777 0.8936 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9627 0.4513 -0.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2935 0.6665 -1.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8701 -0.3610 -0.1164 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6396 -1.7491 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2410 -2.2605 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3491 -0.0195 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9396 1.7791 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 -2.9968 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7544 -1.9848 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0022 -0.3066 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2645 1.2768 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9063 2.0032 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5853 1.2088 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 0.9892 1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 1.7158 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3171 -3.4695 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0473 -2.4574 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3287 -3.1998 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0110 0.9019 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4187 -0.2852 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3535 -2.4638 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8531 -1.7543 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 0.6209 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7559 -3.2092 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5466 -1.4075 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9261 -1.3731 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5139 0.2815 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 1.0923 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6551 2.3901 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8546 0.5939 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0000 1.8909 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5367 -4.0463 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8355 -2.2457 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3357 -3.5663 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4958 1.7780 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5608 0.6145 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0894 0.0649 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 24 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 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 20 1 0 0 0 0
12 28 1 0 0 0 0
13 21 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 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
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
4.2 InChl
InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3
4.3 InChlKey
MQUQNUAYKLCRME-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)CCl
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
