3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-1.8752 3.1540 0.1004 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9928 -1.2688 1.6986 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3240 -1.7591 -2.4588 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0741 2.3553 -0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2482 0.6548 0.9309 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2178 0.4026 0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6312 -1.5697 2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1264 -2.0114 2.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5175 0.3869 0.7767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3043 0.4242 1.9042 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2193 1.1454 -0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6928 -0.3856 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3926 -0.6931 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3777 -1.3778 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 -1.6280 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0474 -1.2470 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 0.9060 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1661 -0.4483 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4161 1.1641 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 0.1929 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 -1.0900 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8180 -2.7587 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0048 -2.3898 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2335 2.0256 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7690 -2.5372 -1.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3230 0.9637 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1755 2.0784 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3976 2.1499 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8369 3.1605 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -1.7233 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 -0.0609 -2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6992 1.6846 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1372 -1.8411 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3960 -3.3679 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7903 -2.7381 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 -3.2682 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8745 -2.8136 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4680 1.0210 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2571 2.6818 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1321 2.2082 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3767 -3.0637 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8460 2.9562 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8453 4.1569 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1611 3.1811 -2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 18 2 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 26 1 0 0 0 0
10 38 1 0 0 0 0
11 28 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 16 2 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
4.2 InChl
InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3
4.3 InChlKey
PHWXUGHIIBDVKD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1CC(=O)C3=C(C=CS3)S(=O)(=O)NC4=C(C(=NO4)C)Cl)OCO2
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
