3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-1.5745 -1.6713 1.1883 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.9020 1.2260 -0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 -2.0474 -0.9915 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 -1.8875 1.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2616 3.8656 -0.6617 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5434 -0.4652 1.0731 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8457 1.6245 -0.5480 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1879 0.7716 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 -1.4679 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1699 1.6243 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8466 -0.7758 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8389 1.1409 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8329 0.3611 1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8609 -1.8866 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4812 2.3202 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8035 2.8014 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 3.1501 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9219 2.6759 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 -2.0022 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6895 -2.1581 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2698 1.8142 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0787 -2.3931 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1313 -2.5491 -2.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0598 0.7493 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 -2.6667 -2.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4014 -0.4152 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 0.9385 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1359 -1.4044 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1768 -0.0508 1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5235 -1.2221 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 -1.0535 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9126 -2.3690 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0610 0.5739 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5510 1.0415 2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8273 -0.0377 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5584 3.4586 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 4.0665 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 1.8059 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5536 2.8088 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5117 0.6666 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1544 -2.4937 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7746 -2.7615 -3.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6873 -2.9716 -3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1034 -0.5680 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1756 1.8460 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4043 -2.3171 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4776 0.0904 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0943 -1.9928 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 20 1 0 0 0 0
4 11 2 0 0 0 0
5 18 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 40 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
12 15 2 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
4.2 InChl
InChI=1S/C23H18ClFN2O2S/c24-18-7-4-8-19(25)17(18)13-27-20-11-16(9-10-21(20)30-14-22(27)28)23(29)26-12-15-5-2-1-3-6-15/h1-11H,12-14H2,(H,26,29)
4.3 InChlKey
VJXUTYSJHGFAKG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(=O)N(C2=C(S1)C=CC(=C2)C(=O)NCC3=CC=CC=C3)CC4=C(C=CC=C4Cl)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
