3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
-4.2923 -1.1120 -2.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8623 4.1590 1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2957 3.1681 2.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3677 1.4002 -1.2822 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8728 -0.1644 0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6257 -0.4179 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1559 -0.1803 -0.4996 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7974 -2.4683 -0.4764 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0993 0.0297 2.0173 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3364 -1.5543 0.3156 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0455 1.0401 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8329 0.6591 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2894 0.0597 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2318 0.7279 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5335 -0.0168 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5660 -0.4938 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9390 1.5074 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2278 0.9659 -2.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0664 2.3846 -2.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 -0.5562 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4025 0.7341 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4793 -0.3117 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 1.9093 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6117 -1.4209 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9937 0.4461 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3047 -1.2016 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3080 -1.2393 1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3334 0.3139 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6445 -1.3337 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1589 -0.5760 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0798 3.1128 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2557 -2.1944 1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7268 -3.3762 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4751 -3.2863 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5559 -0.7137 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 0.4853 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6009 1.7583 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7891 -1.2594 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7227 2.2738 -3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9933 1.3290 -2.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 2.5105 -3.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0899 2.0467 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0660 3.3279 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4424 0.4508 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3750 1.0921 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8125 -0.7331 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1267 2.2167 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3586 1.6190 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3909 1.1527 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9167 -1.7981 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1993 -0.3992 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6825 0.9266 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2596 -2.0358 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8274 -2.0859 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8603 -4.2082 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2098 -4.0423 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7187 4.9446 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0770 -0.0793 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5733 0.6947 2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2758 -1.5082 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 31 1 0 0 0 0
2 57 1 0 0 0 0
3 31 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 12 2 0 0 0 0
5 13 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
7 46 1 0 0 0 0
8 24 1 0 0 0 0
8 33 2 0 0 0 0
9 35 1 0 0 0 0
9 58 1 0 0 0 0
9 59 1 0 0 0 0
10 35 2 0 0 0 0
10 60 1 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 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 31 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 29 2 0 0 0 0
26 50 1 0 0 0 0
27 32 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 35 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
4.2 InChl
InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
4.3 InChlKey
YBSJFWOBGCMAKL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N
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
