3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
2.6740 -1.2435 0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5629 -0.7369 -0.1991 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3959 0.6581 -2.1628 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2133 0.0480 1.4670 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 2.1762 -0.2281 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 0.7857 -0.5691 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4985 -0.2312 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1781 1.4245 -0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6107 0.9088 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 0.5927 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5680 -0.1217 1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7081 0.0763 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8557 0.3460 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 0.8712 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4037 2.1653 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 -0.2975 2.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5367 -0.6286 2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1835 0.3134 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2214 3.3619 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1728 -0.1915 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8530 -0.6536 1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4881 -2.1237 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2114 0.4574 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 -3.5588 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 -4.5514 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0148 0.1814 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5061 -0.0284 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9289 3.0809 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0508 -0.2316 3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4028 0.4054 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9410 -1.3185 2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2937 -0.9911 3.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 0.6866 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5908 3.2683 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6140 3.4469 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8605 4.2441 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6314 -1.0439 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3107 -1.9848 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5438 -1.8799 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3883 -3.7764 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6504 -3.6760 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1654 -0.6087 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3396 -4.3744 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1012 -4.4762 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2635 -5.5740 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9650 2.4056 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1537 1.1604 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7348 -1.0936 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0027 0.5253 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8800 0.3312 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 23 2 0 0 0 0
3 26 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 20 1 0 0 0 0
7 26 1 0 0 0 0
7 42 1 0 0 0 0
8 23 1 0 0 0 0
8 46 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 23 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(5-acetamido-1-methylbenzimidazol-2-yl)-1-methyl-4-propoxypyrrole-3-carboxamide
4.2 InChl
InChI=1S/C19H23N5O3/c1-5-8-27-17-13(18(20)26)10-23(3)16(17)19-22-14-9-12(21-11(2)25)6-7-15(14)24(19)4/h6-7,9-10H,5,8H2,1-4H3,(H2,20,26)(H,21,25)
4.3 InChlKey
WKPAABJFLNBKSC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC1=C(N(C=C1C(=O)N)C)C2=NC3=C(N2C)C=CC(=C3)NC(=O)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
