3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-1.4479 2.3099 -0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1178 0.1633 -3.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6458 1.3464 -0.8317 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4548 2.5384 -2.5397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 0.5198 -3.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5637 3.9080 -0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1087 3.0594 1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0184 3.3517 0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5184 -1.8057 0.8480 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6150 0.2828 0.1213 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0616 -3.8930 -0.8400 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0783 -3.0410 1.2080 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0564 -3.4859 0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8595 0.4152 1.0235 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9819 1.4349 3.7665 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3401 1.6769 1.8804 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4463 1.2776 -2.9582 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3680 1.8760 -1.8952 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1225 0.8127 -2.3508 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6178 2.8875 -1.0378 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5112 1.8955 -1.4612 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4243 3.2772 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 2.1918 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5058 1.4558 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4885 0.9639 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1591 -3.2706 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2228 -2.7467 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4068 -1.8745 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6691 -3.7281 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6164 -1.1254 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3674 -2.0327 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 -3.1254 -1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0082 -4.2805 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3135 -2.4119 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8047 1.0620 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6058 -4.5964 -1.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7728 2.4255 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6280 -2.3827 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8961 3.1730 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9333 1.1747 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 -1.9800 1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6318 -1.6715 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0012 2.5433 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7807 -0.8660 2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2102 -0.5576 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7845 -0.1547 1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3864 1.0073 2.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2719 1.9925 -3.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7947 1.0797 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2637 -0.1157 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3512 3.8016 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1939 2.7571 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2684 -0.5008 -2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0897 3.2545 -3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0561 1.3335 -3.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0067 2.1506 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1176 0.6494 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 0.2764 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7853 1.7508 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1100 4.1676 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 -1.6256 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 -3.5373 -2.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1605 -4.4256 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0787 -5.2959 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 -2.2783 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8614 -5.6143 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 -4.0591 -2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 -4.6430 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3780 -3.7501 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9361 2.9768 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9093 4.2457 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7682 0.6360 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4226 -2.4884 2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9712 -1.9731 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8870 3.1063 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4120 -0.5944 3.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9881 -0.0251 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2601 0.9811 4.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4151 2.2476 4.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6342 2.4537 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 53 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 54 1 0 0 0 0
5 19 1 0 0 0 0
5 55 1 0 0 0 0
6 22 1 0 0 0 0
6 60 1 0 0 0 0
7 22 2 0 0 0 0
8 23 2 0 0 0 0
9 30 2 0 0 0 0
10 25 1 0 0 0 0
10 30 1 0 0 0 0
10 35 1 0 0 0 0
11 26 1 0 0 0 0
11 29 1 0 0 0 0
11 36 1 0 0 0 0
12 27 1 0 0 0 0
12 29 2 0 0 0 0
13 33 1 0 0 0 0
13 38 1 0 0 0 0
13 69 1 0 0 0 0
14 35 1 0 0 0 0
14 40 2 0 0 0 0
15 47 1 0 0 0 0
15 78 1 0 0 0 0
15 79 1 0 0 0 0
16 47 2 0 0 0 0
16 80 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 2 0 0 0 0
26 32 1 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
28 34 1 0 0 0 0
29 33 1 0 0 0 0
31 61 1 0 0 0 0
32 34 2 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
35 37 2 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 39 1 0 0 0 0
37 70 1 0 0 0 0
38 41 2 0 0 0 0
38 42 1 0 0 0 0
39 43 2 0 0 0 0
39 71 1 0 0 0 0
40 43 1 0 0 0 0
40 72 1 0 0 0 0
41 44 1 0 0 0 0
41 73 1 0 0 0 0
42 45 2 0 0 0 0
42 74 1 0 0 0 0
43 75 1 0 0 0 0
44 46 2 0 0 0 0
44 76 1 0 0 0 0
45 46 1 0 0 0 0
45 77 1 0 0 0 0
46 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C31H33N7O9/c1-37-20-10-7-17(14-19(20)36-22(37)15-35-18-8-5-16(6-9-18)28(32)33)29(43)38(21-4-2-3-12-34-21)13-11-23(39)46-31-26(42)24(40)25(41)27(47-31)30(44)45/h2-10,12,14,24-27,31,35,40-42H,11,13,15H2,1H3,(H3,32,33)(H,44,45)/t24-,25-,26+,27-,31+/m0/s1
4.3 InChlKey
CSZFDMHIDSUHPI-KWONYSJQSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=CC=N4)N=C1CNC5=CC=C(C=C5)C(=N)N
4.5 lsomeric SMILES
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=N4)N=C1CNC5=CC=C(C=C5)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
