3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-1.6248 2.5005 0.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 0.2740 0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7724 -0.3633 0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6852 -1.9984 -0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8079 -2.6589 -0.5267 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1505 0.8494 0.4947 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3241 1.3260 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2965 1.1124 0.9545 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4760 -0.6337 0.7344 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1433 2.7712 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5481 2.9472 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6694 -1.5295 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6913 -1.0968 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9082 -1.0536 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9543 -1.9375 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0080 -0.7030 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1027 0.1943 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4636 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2469 0.6900 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3735 1.2652 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3773 0.9059 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6748 -0.7972 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 3.4182 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1069 3.0786 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8222 4.0069 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2858 2.4116 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 -2.6005 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2513 -1.7505 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9109 -0.5617 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0635 -0.0381 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8639 1.2466 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1995 0.0776 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 13 2 0 0 0 0
5 15 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 23 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 14 2 0 0 0 0
12 27 1 0 0 0 0
14 15 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (4R,4aR,8aS)-2-cyano-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-carboxylate
4.2 InChl
InChI=1S/C12H15NO4/c1-2-15-11(14)10-6-8(7-13)17-12-9(10)4-3-5-16-12/h6,9-10,12H,2-5H2,1H3/t9-,10-,12+/m1/s1
4.3 InChlKey
VGTJSJZCANETMB-FOGDFJRCSA-N
4.4 Canonical SMILES
CCOC(=O)[C@@H]1C=C(O[C@H]2[C@@H]1CCCO2)C#N
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
