3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
-0.9608 -1.1617 -0.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5871 2.8891 -0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 -0.8783 -0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7581 1.1503 0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9229 -3.0352 0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6363 1.6279 -1.1362 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9990 1.8895 0.4974 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0304 1.0825 -0.1247 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4167 1.6325 0.2240 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5282 0.6827 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2420 -0.7460 0.2419 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1071 -0.3829 0.3025 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2664 -1.7444 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2456 2.0903 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5446 -2.2371 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1124 2.9886 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 -2.6950 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8609 -3.1527 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1154 1.1526 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 1.8229 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 0.7141 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 -0.8056 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 -0.4655 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2669 -1.7760 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2763 -1.5074 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8094 2.2792 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8643 3.4704 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8897 2.0613 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5112 -2.3395 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7599 -2.8671 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 -3.2313 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6822 3.9936 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1850 2.5939 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1165 3.0406 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 -2.6537 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7905 -3.4728 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7767 -3.2159 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 27 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 10 1 0 0 0 0
4 28 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 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
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]acetamide
4.2 InChl
InChI=1S/C11H19NO6/c1-3-4-17-11-8(12-6(2)14)10(16)9(15)7(5-13)18-11/h3,7-11,13,15-16H,1,4-5H2,2H3,(H,12,14)/t7-,8-,9-,10-,11-/m1/s1
4.3 InChlKey
GFLRLITULFAIEW-ISUQUUIWSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OCC=C)CO)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO)O)O
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
