3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-0.5109 -2.9061 0.6098 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.6463 0.4363 -0.3449 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 -2.1068 -0.7032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7534 1.9110 1.4446 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5419 -0.9001 1.8650 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3742 -0.7237 0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0300 1.7712 0.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 0.1838 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0411 0.5492 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2043 -0.4592 -1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2107 1.7551 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0315 -0.9131 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0379 1.3128 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1781 -0.3450 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 -0.1887 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9515 0.1938 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0943 -1.2911 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7468 1.0997 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4483 -1.0981 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1006 1.2926 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7438 0.4263 -2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6314 0.6275 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4566 0.0691 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8852 0.8769 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 -1.3304 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8178 -0.0285 -2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8244 2.2913 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8280 2.4480 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0962 1.9637 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1049 -1.9590 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4704 2.3069 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3876 -0.5371 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7888 0.5701 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1356 1.2426 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 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
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione
4.2 InChl
InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
4.3 InChlKey
PQTBTIFWAXVEPB-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)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
