3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
1.0212 3.9646 -1.9726 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.4031 0.2643 2.1773 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8798 -0.4275 -1.5445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 -2.4437 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 -0.1786 2.8479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6097 1.3325 2.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2644 -1.1757 0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4093 -1.1042 1.8571 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6950 0.4422 -0.8304 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 -0.9636 0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 -0.0069 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7541 -0.1367 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7586 -0.6938 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8749 0.7629 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6572 -1.6426 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7073 -1.5223 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0420 0.6797 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7498 -0.0133 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 1.9487 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6352 1.5780 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1095 0.3966 -1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7193 2.3584 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5942 1.5823 -2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3448 -3.1001 -1.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1503 -1.9013 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9026 -2.0047 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 0.3790 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7633 -2.0127 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 2.5608 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9521 2.4024 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5788 2.0129 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8375 1.0336 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7821 -0.1525 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8834 1.8882 -3.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2609 -3.6930 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 -2.3838 -2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 -3.8036 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0602 -1.3313 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6461 -2.2472 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4606 -2.7964 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
7 18 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 17 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-bromo-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C16H15BrN2O5S/c1-9-11-7-12(15(23-3)8-14(11)24-18-9)19-25(20,21)16-6-10(17)4-5-13(16)22-2/h4-8,19H,1-3H3
4.3 InChlKey
KVGNGFGTOSOVPB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NOC2=CC(=C(C=C12)NS(=O)(=O)C3=C(C=CC(=C3)Br)OC)OC
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
