3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 0 0 0 0 0 0999 V2000
-4.3147 1.6303 -1.5540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0689 -2.3726 1.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4920 -2.3338 2.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1384 3.5541 0.5956 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 2.0329 -1.0236 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9796 -0.1208 0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 2.3072 0.3797 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9249 -0.3184 -1.2948 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6809 -3.6605 -0.2628 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4725 -3.4090 -2.2470 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1480 3.0955 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 2.1469 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 2.8897 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4308 1.7892 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3580 3.1406 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2510 1.4709 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3287 3.4192 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4839 2.7369 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5945 4.5603 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 1.0918 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 -0.6485 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0719 -1.5909 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1952 -0.8540 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6155 1.0388 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2113 0.4645 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4452 0.2699 0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4111 -1.9931 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1672 -2.1412 1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6182 -0.8193 -1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8520 -1.0137 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 -1.5584 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5617 -2.6955 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0347 -1.0283 -1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3943 -2.2106 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8622 -2.8971 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0475 -2.8861 1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3521 -3.0867 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 4.1833 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6547 3.0870 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2259 0.7362 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3659 4.1618 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4239 2.9623 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8077 5.4740 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8275 4.7572 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 4.1953 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7082 -1.0627 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6150 0.1746 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.6687 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5286 -2.4512 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4545 -1.0838 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 0.9906 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7767 0.6790 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7920 -2.4403 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2781 -1.2144 -2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4884 -1.5446 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8064 -3.6233 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6500 -0.6082 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2954 -2.7424 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 -3.8429 2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 -2.1732 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6943 -2.1400 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2205 -3.7845 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1275 -3.4737 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0239 -3.3458 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9672 -4.5922 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8711 -4.3506 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 28 1 0 0 0 0
2 36 1 0 0 0 0
3 28 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 12 1 0 0 0 0
5 13 2 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 23 1 0 0 0 0
8 33 2 0 0 0 0
9 35 1 0 0 0 0
9 64 1 0 0 0 0
9 65 1 0 0 0 0
10 35 2 0 0 0 0
10 66 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 28 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 27 2 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 29 1 0 0 0 0
25 51 1 0 0 0 0
26 30 2 0 0 0 0
26 52 1 0 0 0 0
27 32 1 0 0 0 0
27 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
31 35 1 0 0 0 0
32 34 2 0 0 0 0
32 56 1 0 0 0 0
33 34 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
36 37 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
4.2 InChl
InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
4.3 InChlKey
BGLLICFSSKPUMR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)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
