3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
4.9677 2.0784 -0.3224 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9011 -0.9032 0.4698 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0117 0.6107 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 3.4656 -0.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 3.1665 1.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8031 0.1761 -0.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 -0.0353 -0.4232 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 -1.6608 -0.2605 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 -2.0973 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6571 1.0848 -0.7824 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6752 2.2059 0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9955 1.9837 0.9713 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8761 1.4401 -0.1419 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0513 0.6188 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 0.0272 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1678 -1.3277 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 -1.2698 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4872 1.0783 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0029 -2.9917 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3090 -1.5531 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8334 0.7784 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2391 -0.5133 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3639 -3.1216 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0974 -3.2405 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3162 1.4279 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1614 2.2047 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 1.2286 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 2.2483 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7067 1.2093 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 -0.2634 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 3.5322 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3723 2.9572 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1742 -0.9854 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1637 2.0765 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3342 -3.7377 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 -2.5603 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1334 0.9633 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7471 -4.1427 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1004 -2.4457 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2992 -2.8879 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1121 -3.1886 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5135 -4.2327 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7377 -2.4974 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 11 1 0 0 0 0
4 31 1 0 0 0 0
5 12 1 0 0 0 0
5 32 1 0 0 0 0
6 14 1 0 0 0 0
6 37 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
8 33 1 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1
4.3 InChlKey
KJFBVJALEQWJBS-XUXIUFHCSA-N
4.4 Canonical SMILES
CC(C)NC1=NC2=CC(=C(C=C2N1C3C(C(C(O3)CO)O)O)Cl)Cl
4.5 lsomeric SMILES
CC(C)NC1=NC2=CC(=C(C=C2N1[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)Cl)Cl
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
