3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-0.7144 3.4295 -0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4358 0.8745 -1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5528 -1.7932 -0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1516 -2.7367 1.4633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4409 -0.8155 2.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4181 0.7871 0.6233 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4099 1.0268 -1.3429 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1866 1.3554 0.9024 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4795 3.0290 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 1.6265 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3273 3.2170 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5154 -0.4359 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8787 -0.2604 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0130 2.6949 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 0.5439 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0882 -1.6434 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3495 -0.7949 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 -1.3435 -2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3292 1.1009 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 0.3193 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4480 -1.5764 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4870 -1.0194 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 -2.7108 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3676 -2.5656 -1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2811 -1.4067 1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 2.2490 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5370 -3.1515 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3876 3.4833 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2433 3.5911 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2022 4.2822 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5578 2.7143 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7761 1.0226 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5365 0.8972 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5779 -1.7537 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3098 -1.2409 -3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 2.1305 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4673 -2.6070 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4319 -3.6714 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 -3.4136 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4372 2.4141 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 2.8975 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1884 2.5209 -2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4573 -3.6172 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5602 -3.2260 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7030 -3.7082 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 -3.1401 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 46 1 0 0 0 0
5 25 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 18 2 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 23 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 25 1 0 0 0 0
18 24 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
23 24 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(1H-benzimidazol-2-yl)propanoylamino]-4,5-dimethoxybenzoic acid
4.2 InChl
InChI=1S/C19H19N3O5/c1-26-15-9-11(19(24)25)14(10-16(15)27-2)22-18(23)8-7-17-20-12-5-3-4-6-13(12)21-17/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)
4.3 InChlKey
PNHMZXAUEXYJGL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1)C(=O)O)NC(=O)CCC2=NC3=CC=CC=C3N2)OC
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
