3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
6.1156 -0.8891 -0.2146 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3716 0.4635 0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9748 -0.8923 0.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5934 -1.1888 -1.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 -1.8882 0.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4099 0.9491 -0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1254 1.2830 0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7456 -0.3886 -0.4082 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6763 0.3639 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0709 -1.6069 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0798 0.5786 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8137 1.1640 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8049 -1.0215 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2084 -0.8069 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2721 1.0747 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2090 -3.0884 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2961 1.4339 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1456 0.3187 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 2.1635 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 -0.2194 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0274 0.6639 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5204 1.9581 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1566 -0.4248 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7154 2.2448 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 -1.6993 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1962 -1.2616 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3965 1.9632 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9719 -3.5566 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5352 -3.4873 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2260 -3.3803 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6487 1.7225 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0874 2.3422 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1030 0.9051 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 2.2535 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7610 3.1771 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1715 -1.1119 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1941 2.8099 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 -1.4448 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9189 0.3591 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4534 -1.1328 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
2 21 1 0 0 0 0
3 18 2 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 27 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
7 34 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 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
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[(3,5-dimethylphenyl)carbamoylamino]phenyl] sulfamate
4.2 InChl
InChI=1S/C15H17N3O4S/c1-10-7-11(2)9-13(8-10)18-15(19)17-12-3-5-14(6-4-12)22-23(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19)
4.3 InChlKey
HGVHSNXRZYOTPD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)OS(=O)(=O)N)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
