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
0.2234 -0.7344 -0.9041 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2168 -2.1806 -1.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 0.0820 -2.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7326 0.8396 0.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6441 -0.2880 0.5131 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0512 -0.0418 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5221 1.2633 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 -1.1071 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7920 0.4381 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8926 1.5033 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3211 -0.8672 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8768 -0.2617 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5816 2.4236 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4737 -2.5152 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2577 0.6945 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7018 -1.1793 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3105 1.0154 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0050 -0.8070 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6136 1.3878 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4608 0.4764 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 -0.1416 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -0.8449 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 2.5191 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0246 -1.6960 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 3.3774 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 2.3756 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0427 2.4417 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2002 -2.9292 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6289 -2.6005 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2643 -3.1502 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8312 -0.0561 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5193 1.6715 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5687 0.6691 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3622 -2.1799 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6628 1.7400 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 -1.5632 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9627 2.3895 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1384 -0.4242 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5229 0.3170 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7145 -1.0097 0.4866 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 5 1 0 0 0 0
1 12 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-N-(2,4,6-trimethylphenyl)benzenesulfonamide
4.2 InChl
InChI=1S/C16H19NO3S/c1-11-9-12(2)16(13(3)10-11)17-21(18,19)15-7-5-14(20-4)6-8-15/h5-10,17H,1-4H3
4.3 InChlKey
FQUAFMNPXPXOJE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)C)NS(=O)(=O)C2=CC=C(C=C2)OC)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
