3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 0 0 0 0 0 0999 V2000
-2.1541 -3.6591 -0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6037 2.2266 -0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6699 1.8254 -2.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 4.4331 1.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1733 0.6217 -2.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 4.4598 1.2217 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 2.7314 -2.1549 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2560 5.4621 2.8836 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8856 -1.4147 -0.6301 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1146 -2.8552 0.5338 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 1.0248 -0.6011 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0429 -0.5681 -1.8981 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9567 -0.6932 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 -0.9269 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7091 -1.6143 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4389 -1.1432 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0249 -2.6995 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 0.6455 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 -2.1882 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 -0.2983 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8985 -1.1926 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0660 -1.5436 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5077 1.0480 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 -2.3883 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2529 -0.4986 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2839 0.1469 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 -1.7511 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5306 1.5992 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5061 -1.1314 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 -4.9811 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 -2.5884 2.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7460 -1.3494 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4464 -0.2488 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 -2.8065 2.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7599 3.1945 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8454 -2.1869 2.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 -5.9075 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8162 3.7791 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4992 3.7940 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6698 1.5796 -1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5072 3.2307 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2194 4.8324 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 0.1196 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 -1.4677 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 -2.8520 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6244 0.5147 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5084 -1.8849 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8410 2.0805 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2478 -3.2076 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 0.1696 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2013 0.4894 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 -4.9360 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 -5.3455 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5865 -3.0802 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6458 -0.8780 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7823 -3.4587 3.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 2.7115 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 3.9938 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8110 -2.3575 2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4525 -6.9206 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2373 -5.9427 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3237 -5.5442 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1875 1.4897 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1348 4.0289 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0504 2.6988 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1519 2.5246 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 30 1 0 0 0 0
2 28 1 0 0 0 0
2 35 1 0 0 0 0
3 28 2 0 0 0 0
4 38 1 0 0 0 0
4 42 1 0 0 0 0
5 12 1 0 0 0 0
5 40 1 0 0 0 0
6 39 1 0 0 0 0
6 42 1 0 0 0 0
7 40 2 0 0 0 0
8 42 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 33 1 0 0 0 0
11 40 1 0 0 0 0
11 63 1 0 0 0 0
12 33 2 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 21 2 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
18 23 1 0 0 0 0
18 28 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
20 25 2 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
23 26 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 31 2 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 37 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 34 1 0 0 0 0
31 54 1 0 0 0 0
32 36 1 0 0 0 0
32 55 1 0 0 0 0
34 36 2 0 0 0 0
34 56 1 0 0 0 0
35 38 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
38 39 2 0 0 0 0
39 41 1 0 0 0 0
41 64 1 0 0 0 0
41 65 1 0 0 0 0
41 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
4.2 InChl
InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)
4.3 InChlKey
QJFSABGVXDWMIW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)OCC6=C(OC(=O)O6)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
