3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
1.2482 -1.2260 -0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2668 2.2150 0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8586 1.4398 -0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0660 0.0239 -0.6883 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1093 0.1647 0.1308 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8308 -0.3902 0.9246 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5872 0.9345 -0.5679 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7255 0.0659 -0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2457 0.8295 0.5771 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5623 0.1558 0.2148 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1738 -1.3469 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 0.2608 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 -0.2889 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4592 -0.2092 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8644 0.2586 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9959 -1.1513 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2892 0.8049 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0303 -0.6662 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3272 -1.0516 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0736 0.0003 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1779 -0.8234 -0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6223 0.4447 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 0.6897 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9646 0.5670 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5641 -1.8871 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3763 -1.9430 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2689 -0.2402 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8195 1.3098 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 1.1382 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 -1.3295 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 0.3085 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4758 2.3310 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 -1.3762 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3865 -1.9662 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9293 1.5715 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3971 -1.0587 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6732 -1.4954 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7667 -1.7745 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1167 0.1226 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6022 -1.2108 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8766 -1.6498 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9410 -0.2327 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 32 1 0 0 0 0
3 15 2 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 33 1 0 0 0 0
7 17 1 0 0 0 0
7 20 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-2-methoxyacetamide
4.2 InChl
InChI=1S/C14H21N3O4/c1-20-9-13(18)17-7-12-14(19)11(8-21-12)16-6-10-3-2-4-15-5-10/h2-5,11-12,14,16,19H,6-9H2,1H3,(H,17,18)/t11-,12-,14+/m1/s1
4.3 InChlKey
VKTXEGPGWRYJEC-BZPMIXESSA-N
4.4 Canonical SMILES
COCC(=O)NC[C@@H]1[C@H]([C@@H](CO1)NCC2=CN=CC=C2)O
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
