3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-0.3545 -2.0893 2.5525 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0354 2.0419 -1.3802 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 -1.6805 -1.3703 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0314 -0.8580 0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3193 3.0613 0.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1618 -0.9021 -0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8729 0.0146 0.6596 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 0.7830 1.0151 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 1.0341 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3111 -1.1664 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3789 2.0101 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2617 0.0752 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6247 1.0537 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8414 1.4073 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3432 -1.8948 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2719 2.0157 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4702 2.9662 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1504 2.9714 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6516 2.0120 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1183 -2.3443 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 -2.1121 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5403 0.6126 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 -3.0173 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -2.7852 -1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 -3.2379 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 0.2397 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5766 0.8384 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0085 -0.0024 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1150 -1.0471 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9012 -0.8254 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1055 -1.8735 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2973 0.3945 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7405 2.1079 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9081 1.2854 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 3.7162 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 3.7225 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6306 -0.0636 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8788 1.5362 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5340 -0.1826 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7202 -3.3742 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1001 -2.9557 -2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 -3.7606 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0307 1.7598 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8639 0.1358 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0229 -1.9259 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 21 1 0 0 0 0
4 12 2 0 0 0 0
5 19 2 0 0 0 0
6 26 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
8 37 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
13 16 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
22 26 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 25 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
28 29 2 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
4.2 InChl
InChI=1S/C21H16ClFN2O3S/c22-16-4-1-5-17(23)15(16)11-25-18-9-13(6-7-19(18)29-12-20(25)26)21(27)24-10-14-3-2-8-28-14/h1-9H,10-12H2,(H,24,27)
4.3 InChlKey
NAGKYJATVFXZKN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(=O)N(C2=C(S1)C=CC(=C2)C(=O)NCC3=CC=CO3)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
