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
-4.3929 -1.2107 0.1782 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1727 3.5295 2.0901 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3238 3.0719 -2.6207 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0270 -1.7542 -1.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9936 -1.4417 1.4855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 -1.6793 -1.8221 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2350 -2.2467 0.4120 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 0.8340 -0.5166 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5446 2.3139 0.9050 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 -1.8182 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 -2.7835 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 -3.3029 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3366 0.5527 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1387 -2.1753 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0647 -1.9435 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8301 -2.6579 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7561 -2.4261 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7554 -0.5105 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 -1.5245 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7568 -0.1327 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5749 1.4381 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3523 1.1295 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2754 1.3633 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6341 0.0942 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 1.0282 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 1.3768 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2301 2.7507 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3068 2.5170 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2457 3.3276 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2692 2.2802 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 -4.0339 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5009 -3.8192 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6534 -2.0779 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5239 -1.6648 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3599 -2.9289 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2264 -2.5180 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5240 -2.1003 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9215 -0.5339 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3936 0.5165 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2538 0.9369 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8047 -0.1604 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4001 1.4893 2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0358 1.0827 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2109 4.4077 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1364 2.9092 -0.3974 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 10 1 0 0 0 0
1 13 1 0 0 0 0
2 27 1 0 0 0 0
3 28 1 0 0 0 0
6 19 2 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
7 37 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
9 21 2 0 0 0 0
9 30 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 22 2 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 24 1 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
22 28 1 0 0 0 0
22 39 1 0 0 0 0
23 27 2 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 30 2 0 0 0 0
26 43 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
4.2 InChl
InChI=1S/C21H15F2N3O3S/c22-16-9-17(23)11-19(10-16)30(28,29)18-4-1-14(2-5-18)12-25-21(27)15-3-6-20-24-7-8-26(20)13-15/h1-11,13H,12H2,(H,25,27)
4.3 InChlKey
XRDVXQQZLHVEQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CNC(=O)C2=CN3C=CN=C3C=C2)S(=O)(=O)C4=CC(=CC(=C4)F)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
