3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
3.5415 0.2796 -1.4859 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.8287 -1.0444 -0.1344 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5878 -2.8837 2.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7169 -0.1811 -2.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7883 0.9723 -1.7485 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7523 2.9146 0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8473 -1.0125 -0.4283 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5495 0.6496 0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7154 -1.7910 0.1326 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8861 -3.2568 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7722 -1.7729 1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8103 -3.7335 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5584 1.3499 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 1.2188 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1709 2.3268 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3935 2.0645 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3948 3.1723 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 3.0412 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 1.9273 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8969 0.2143 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1921 -1.1113 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5191 -1.5394 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 1.1116 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5507 -0.6421 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2555 0.6835 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8317 -2.9575 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7614 -1.4242 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 -3.4673 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9194 -3.7660 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1834 -0.8490 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7763 -1.9329 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6262 -4.7749 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8612 -3.6337 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7608 -1.1048 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 0.4851 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2509 2.4418 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8720 3.9307 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 3.7069 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8836 -0.0992 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 -1.8104 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7806 2.1513 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0600 1.3809 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1742 -3.4919 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6129 -3.0050 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9566 -3.4832 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 24 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
6 19 2 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-fluoro-3-methylphenyl)-3-[[(3S)-oxolan-3-yl]sulfamoyl]benzamide
4.2 InChl
InChI=1S/C18H19FN2O4S/c1-12-9-14(5-6-17(12)19)20-18(22)13-3-2-4-16(10-13)26(23,24)21-15-7-8-25-11-15/h2-6,9-10,15,21H,7-8,11H2,1H3,(H,20,22)/t15-/m0/s1
4.3 InChlKey
JIZGLOVJKCSHTH-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)NC3CCOC3)F
4.5 lsomeric SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)N[C@H]3CCOC3)F
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
