3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-3.1777 -3.5733 0.7052 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.6883 -1.8352 -0.3646 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6119 -0.1206 -1.5934 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2588 -1.5173 -1.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1003 0.9225 -2.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 1.6150 1.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8938 2.9668 0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6762 2.9322 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7055 0.3065 0.1143 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 0.1954 -0.5901 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5631 -1.0912 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9626 -0.2649 1.3829 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0672 0.8586 0.4042 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3078 1.1061 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6381 0.4459 1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9115 0.8155 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3615 0.0706 -1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5438 -2.2024 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7449 -1.8043 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 0.7727 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7317 0.1398 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 0.8890 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8629 -1.2371 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 0.2614 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0767 -1.8647 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7078 2.3288 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1592 -1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4027 -0.8309 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 1.9495 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0095 0.8542 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 2.1678 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8261 1.3212 2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 -0.2187 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9437 1.7148 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9367 0.4422 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4724 0.9855 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7073 -0.7835 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9922 -2.9503 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6318 -1.8687 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 -2.7228 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5834 -1.1569 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1529 -2.5870 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4134 -2.2826 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 -1.8194 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8767 0.8303 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8136 3.9351 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 27 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
6 20 2 0 0 0 0
7 26 1 0 0 0 0
7 46 1 0 0 0 0
8 26 2 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,5-dichloro-2-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid
4.2 InChl
InChI=1S/C18H19Cl2NO5S/c1-17(2)9-3-4-18(17)8-27(25,26)21(14(18)5-9)15(22)10-6-12(19)13(20)7-11(10)16(23)24/h6-7,9,14H,3-5,8H2,1-2H3,(H,23,24)
4.3 InChlKey
RFABDSDXSYNRJG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2CCC13CS(=O)(=O)N(C3C2)C(=O)C4=CC(=C(C=C4C(=O)O)Cl)Cl)C
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
