3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-6.5952 2.0085 1.7422 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6115 -2.6706 -0.2524 S 0 0 0 0 0 0 0 0 0 0 0 0
7.6897 -0.2667 0.9329 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8801 -0.1213 2.2960 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9743 -0.5745 0.0580 N 0 0 3 0 0 0 0 0 0 0 0 0
1.1677 1.2532 -0.9491 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9390 -0.9454 -0.7690 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7010 -0.0549 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5671 -0.8971 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2908 -0.3394 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1653 1.0394 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1185 -1.9542 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 0.0364 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3956 -2.9226 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2377 -0.1053 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1321 0.3026 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4918 1.3367 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2383 1.9111 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0554 -0.0701 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 2.5392 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1901 0.9265 1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 -0.2267 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3533 -0.2046 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1789 -2.2351 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7709 -2.0406 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6209 -3.9552 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7000 -2.7850 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 0.6645 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 -1.0653 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1527 1.0614 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0479 -0.2806 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3128 2.0445 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1327 2.9856 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8635 0.8698 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7008 -0.8681 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 2.6385 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 3.3433 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 2.5938 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2833 0.1537 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3006 1.5162 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7624 -1.1792 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9222 0.5910 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2105 -0.2426 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 23 1 0 0 0 0
3 43 1 0 0 0 0
4 23 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 9 2 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 21 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6-(2-chloroethyl)-3-methyl-7,8-dihydroimidazo[4,5-h][1,4]benzothiazin-2-yl]butanoic acid
4.2 InChl
InChI=1S/C16H20ClN3O2S/c1-19-11-5-6-12-16(23-10-9-20(12)8-7-17)15(11)18-13(19)3-2-4-14(21)22/h5-6H,2-4,7-10H2,1H3,(H,21,22)
4.3 InChlKey
JOUZJTKKJDXTBE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C3=C(C=C2)N(CCS3)CCCl)N=C1CCCC(=O)O
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
