3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
1.6076 2.1199 -1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8237 -1.3845 -0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 2.8966 -1.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3573 -3.0724 -0.5396 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -0.4750 -0.6215 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2274 1.6576 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6659 0.8896 -2.1054 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7899 -1.6395 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 -2.7051 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7690 -0.4767 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8054 0.8221 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8310 0.8660 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6290 -2.1564 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7322 -3.9142 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0754 1.1956 -2.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3019 -1.5060 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4583 1.2211 2.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9224 -1.1345 2.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0004 0.2043 2.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7318 1.7753 -1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 1.1963 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9772 0.5232 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3464 -0.1432 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 1.5973 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1572 -0.0961 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2207 0.3749 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4413 1.7532 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3132 2.2855 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5886 -1.2773 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8574 0.5951 2.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9342 -1.9926 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2640 -1.3468 -2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7517 -2.0627 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5075 -3.0780 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0695 -2.9327 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7609 -1.3184 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0088 -1.8190 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6834 -4.3482 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1732 -4.6940 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 -3.6357 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4916 0.6883 -3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 2.2725 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2974 -2.5442 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5245 2.2584 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3545 -0.0138 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3624 -1.9017 3.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4914 0.4623 3.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6286 0.2654 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 0.9830 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7950 -0.1829 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8847 2.3230 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 3.2412 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4572 -1.7638 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1805 0.7315 3.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2343 1.5741 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7170 0.0193 2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 24 1 0 0 0 0
2 23 1 0 0 0 0
2 31 1 0 0 0 0
3 20 2 0 0 0 0
4 31 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]acetamide
4.2 InChl
InChI=1S/C24H25N3O4/c1-15(2)13-27-20-7-5-4-6-19(20)26-22(27)12-25-23(28)14-30-17-8-9-18-16(3)10-24(29)31-21(18)11-17/h4-11,15H,12-14H2,1-3H3,(H,25,28)
4.3 InChlKey
CFUZANZVQWZBHK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NCC3=NC4=CC=CC=C4N3CC(C)C
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
