3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
2.5246 -2.7541 -0.9570 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2285 0.0983 0.2589 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2732 0.0867 0.8927 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5416 -1.2094 0.8078 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0550 1.2152 1.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2677 -1.4540 -0.1588 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0881 -0.3606 1.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -0.0998 -0.9081 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5826 0.5580 -0.7922 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2373 1.7933 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3431 3.0861 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7708 0.7709 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7289 3.2507 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 1.9764 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4592 -0.3932 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 -0.0778 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1520 -1.2340 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9091 1.1337 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8843 -2.6748 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4697 -1.1782 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2266 1.1895 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0069 0.0335 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5820 -3.7565 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7371 -0.2761 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 1.8552 -2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2437 1.7270 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 3.1431 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 3.9399 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6722 4.0000 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4275 3.6383 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 2.0800 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8488 -0.8720 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3213 2.0472 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 -2.5296 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4871 -2.9645 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0914 -2.0696 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6466 2.1335 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 -3.8989 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9577 -3.4729 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0384 -4.7062 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 22 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 15 2 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 23 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
4.2 InChl
InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3
4.3 InChlKey
LEEIJTHMHDMWLJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CCCCC1S(=O)(=O)NC2=C(C=C(C=C2)F)Cl
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
