3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-3.2185 -3.3746 0.2255 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9566 2.4331 -0.3939 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7539 -0.2046 -0.4586 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2249 -0.8595 -0.0805 S 0 0 0 0 0 0 0 0 0 0 0 0
7.4951 -0.8931 0.6758 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9151 -2.2852 0.0846 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6274 -0.7797 -1.3189 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 3.3230 0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7506 2.6313 -1.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8009 0.2764 -0.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5398 -2.2141 -0.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5807 2.2706 0.4005 N 0 0 2 0 0 0 0 0 0 0 0 0
0.7022 -0.1523 -0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5621 -0.7115 1.5867 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3742 1.1309 -0.1844 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5750 0.7864 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6784 -0.2883 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 1.0529 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5518 2.2921 1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 0.6081 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2382 -1.5683 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4824 -0.6747 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6231 -1.7624 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2975 -0.0284 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3417 -1.0082 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 1.3482 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2647 -0.9958 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7471 0.7759 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2809 2.0224 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1325 3.0653 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5404 2.5587 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2496 1.3263 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 1.4685 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 -2.4265 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6727 0.9931 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1007 -0.2044 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0329 0.1446 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8528 -1.5575 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 8 2 0 0 0 0
2 9 2 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 10 2 0 0 0 0
4 11 2 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 25 1 0 0 0 0
6 25 1 0 0 0 0
7 25 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
24 25 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-sulfonamide
4.2 InChl
InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)
4.3 InChlKey
CYLWJCABXYDINA-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F
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
