3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
7.0108 0.5412 -0.4362 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 -1.0972 -0.3468 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4437 0.3436 0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5819 1.5528 0.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5194 -0.8260 -0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 -1.3663 0.2842 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1290 0.7355 0.7576 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1226 1.1356 -2.0458 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6532 -0.5192 -0.1572 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3937 -1.8915 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7614 -1.2998 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7337 -0.8531 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1535 -0.4606 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3195 0.4101 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 1.2540 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4559 -1.0313 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 -1.0154 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3203 -0.1940 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7353 -0.4784 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6260 -0.4624 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 -2.8133 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6526 2.6388 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6473 0.3803 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8274 1.7524 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1302 2.2350 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9056 -0.0129 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1948 1.3421 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2294 -2.5450 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 -2.5166 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0109 -1.2456 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8149 -1.2183 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2632 -0.2748 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0680 -0.2463 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 -3.3654 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1407 -3.0124 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5149 -3.2022 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1337 3.2217 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7189 3.1453 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3006 2.6457 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9914 2.4430 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7971 0.5067 -2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8282 2.1091 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3158 3.3048 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7002 -0.7505 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2185 1.6958 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 12 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 13 2 0 0 0 0
7 15 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 23 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
14 15 2 0 0 0 0
15 22 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide
4.2 InChl
InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)
4.3 InChlKey
IVZKZONQVYTCKC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)N(C)C(=O)CC2=CC=C(C=C2)C3=CC=CC=N3)S(=O)(=O)N
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
