3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-0.7606 2.2293 -0.0821 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1153 -4.0208 0.9521 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9794 -2.0609 0.6114 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 -2.5849 2.5816 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3818 1.9397 -1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8786 3.5559 0.4921 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5129 3.3726 1.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0860 -0.7885 -3.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2987 -0.6231 -2.6184 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 -0.6837 -0.1315 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2595 1.0437 1.0618 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9251 -1.2840 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0409 -0.1346 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9598 -0.3093 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0697 0.8456 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8852 0.2160 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9391 -1.1624 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9639 -0.3315 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6026 -2.5098 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2956 -0.8281 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6061 -2.1656 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3431 -3.0064 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9631 1.8670 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9524 -2.6973 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8889 2.4813 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3509 0.9618 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7048 0.6623 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2428 2.1819 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 1.2725 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1308 -0.2859 -2.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2182 2.8469 2.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4244 -2.2066 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2307 -1.5380 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5611 -0.9653 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4710 0.3714 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5475 -0.8027 -2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4432 0.5365 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7384 1.1775 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5544 1.7367 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5738 0.9569 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4945 -0.6046 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 -3.2011 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0312 -0.1978 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1649 1.3095 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1207 -4.0517 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6008 0.4941 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9851 2.6534 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7101 1.0521 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 3.0097 3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 1.7807 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8135 3.3944 3.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3837 -1.4277 -3.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
7 25 1 0 0 0 0
7 31 1 0 0 0 0
8 30 1 0 0 0 0
8 52 1 0 0 0 0
9 30 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 44 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
4.2 InChl
InChI=1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-12-14(20(21,22)23)6-7-16(15)25-9-3-2-4-10-25/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27)
4.3 InChlKey
NDYXAJZYGMHQDN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3CCCCC3
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
