3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 0 0 0 0 0 0999 V2000
4.1609 -0.8929 1.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4310 -2.4341 0.8544 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7052 3.0112 0.4535 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2108 -0.3765 2.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3843 -0.5466 -0.5092 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4020 -1.0275 0.4084 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3955 1.0700 0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4209 0.2745 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3127 1.1785 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5911 -1.5093 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 0.5959 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9307 1.5668 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0068 0.6885 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8294 0.3857 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0707 -0.6363 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7614 0.9365 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5426 2.5470 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6222 1.1849 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6893 -0.7805 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1606 2.9353 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 1.7962 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1712 -2.7967 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2076 -1.4382 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4665 3.4254 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7555 0.6096 -1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9977 -0.1453 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2283 -1.9958 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4334 -3.0298 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1259 -1.2082 -1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9008 -0.1866 -1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6232 -3.2018 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0195 1.4995 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8177 -0.3771 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5473 2.9611 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4505 1.9754 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2251 0.0342 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4714 0.0608 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3793 3.6751 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5880 -3.5755 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 4.4905 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5993 1.3994 -2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2390 -2.2284 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8917 -4.0026 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0357 -1.7824 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6182 -0.0088 -2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6386 -3.9481 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5196 -2.5843 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6217 -3.7509 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 26 1 0 0 0 0
2 23 1 0 0 0 0
2 31 1 0 0 0 0
3 21 2 0 0 0 0
4 26 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 13 2 0 0 0 0
9 17 1 0 0 0 0
10 22 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 20 2 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
15 23 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
16 26 1 0 0 0 0
17 24 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 27 2 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
22 28 2 0 0 0 0
22 39 1 0 0 0 0
23 29 2 0 0 0 0
24 40 1 0 0 0 0
25 30 2 0 0 0 0
25 41 1 0 0 0 0
27 28 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
29 30 1 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
4.2 InChl
InChI=1S/C24H17N3O4/c1-30-20-9-5-7-16-13-18(24(29)31-22(16)20)23(28)25-17-8-4-6-15(12-17)19-14-27-11-3-2-10-21(27)26-19/h2-14H,1H3,(H,25,28)
4.3 InChlKey
PQLVYQVWNPGJML-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1OC(=O)C(=C2)C(=O)NC3=CC=CC(=C3)C4=CN5C=CC=CC5=N4
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
