3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
4.3703 1.3532 -0.3927 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6976 1.0609 -1.7753 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7355 2.6306 0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 -0.7258 -1.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8098 -1.9685 -0.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9588 0.1064 0.6019 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4957 0.7692 0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6742 -2.2444 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -1.2978 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0212 -2.0054 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 1.1790 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 0.3511 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9825 1.8739 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0677 -3.0048 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1158 0.9064 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 0.2138 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6029 1.7365 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3751 -0.0114 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8060 0.0728 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6318 -1.0008 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2610 1.2213 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9743 -0.9223 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6036 1.2998 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4602 0.2280 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1699 -1.8217 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7951 -2.1270 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3499 -3.2770 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4379 -1.4498 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 -1.5218 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3834 -0.9926 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9042 -2.0906 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1636 0.3245 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4223 -0.1983 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 2.5184 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0218 -2.8176 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7600 -4.0305 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2308 -2.9252 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 -0.4474 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1014 2.2812 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8708 1.2795 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2626 -1.9039 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6416 2.0940 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9838 2.1995 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4911 0.3567 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6894 -2.7470 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6651 -1.0077 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2564 -1.7122 1.2514 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 6 1 0 0 0 0
1 11 1 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 32 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 13 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 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(butylsulfamoyl)phenyl]-3-methoxybenzamide
4.2 InChl
InChI=1S/C18H22N2O4S/c1-3-4-12-19-25(22,23)17-10-8-15(9-11-17)20-18(21)14-6-5-7-16(13-14)24-2/h5-11,13,19H,3-4,12H2,1-2H3,(H,20,21)
4.3 InChlKey
LTKULVSYTLUDPY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCNS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)OC
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
