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
-4.7241 2.1255 0.8347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7940 -3.8667 0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 -3.2227 -1.7725 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2267 1.9609 -0.8674 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7488 1.0380 1.0971 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7538 -0.0404 -0.1076 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8013 0.3017 -0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8277 0.6746 0.8884 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0802 -0.2803 1.2753 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7597 -1.9933 -0.2815 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1414 1.8779 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 1.4470 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 1.2987 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1595 1.3846 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7635 1.4324 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7514 1.0683 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1329 2.2485 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4575 2.0118 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0118 2.4963 -1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1541 1.1996 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9802 -1.0728 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1386 -0.0162 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2726 -2.0183 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1405 -0.2911 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9471 0.7187 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6806 -1.0725 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6779 -1.5159 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2976 0.3971 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0312 -1.3940 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8396 -0.6593 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 -3.0769 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0061 -1.7656 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1159 0.3960 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7459 -0.7966 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2474 -0.9950 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6323 2.3441 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 1.2259 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 0.6290 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9054 2.6976 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 2.2879 -2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 3.2972 -1.5696 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6178 1.6897 -2.3764 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3618 2.9024 -2.7335 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5879 -1.5964 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2189 -0.5936 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 -0.2552 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6034 -1.4741 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0111 -2.5375 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5683 1.5494 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0618 -1.6532 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1465 -2.3170 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8811 1.0001 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4212 -2.2226 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4634 -2.7157 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6488 1.1840 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7823 -0.9700 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2583 -4.5537 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7707 0.4972 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0606 -0.5287 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7556 -2.0719 -0.0476 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
M ISO 3 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
3-[[2-[(4-carbamimidoylanilino)methyl]-1-(trideuteriomethyl)benzimidazole-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)/i1D3
4.3 InChlKey
YBSJFWOBGCMAKL-FIBGUPNXSA-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
[2H]C([2H])([2H])N1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N
4.6 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
