3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-2.2927 -2.0773 -0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2150 -2.7462 0.3446 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4302 3.5474 0.7973 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8753 -0.9264 1.4133 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 1.4750 0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2939 0.2561 0.9801 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0037 -0.8204 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8854 -0.4557 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0230 0.1304 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1321 1.6459 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4323 0.3367 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0474 -1.8800 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2943 2.3237 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 -0.9304 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 -0.5607 -1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6643 -0.2590 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2340 1.0165 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6982 -0.1753 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 1.1002 -2.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 0.5044 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1649 -1.5048 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6301 -0.3086 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 2.3375 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4732 1.5343 2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0630 1.8707 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0524 -1.1676 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8612 -0.0030 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9121 -1.7457 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8491 0.3826 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3927 -0.5279 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9199 -1.3718 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2866 1.4902 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6807 -0.6125 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1136 1.6294 -3.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3042 0.5704 -2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1551 -1.9945 2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9492 -0.7410 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3727 -2.2836 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 16 1 0 0 0 0
4 21 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-(2-methoxyphenyl)-7,7-dimethyl-3,4-dihydro-1H-furo[3,4-b]pyridine-2,5-dione
4.2 InChl
InChI=1S/C16H17NO4/c1-16(2)14-13(15(19)21-16)10(8-12(18)17-14)9-6-4-5-7-11(9)20-3/h4-7,10H,8H2,1-3H3,(H,17,18)/t10-/m1/s1
4.3 InChlKey
NSTAVLOBBBEZHI-SNVBAGLBSA-N
4.4 Canonical SMILES
CC1(C2=C([C@H](CC(=O)N2)C3=CC=CC=C3OC)C(=O)O1)C
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
