3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 21 0 0 0 0 0 0 0999 V2000
2.8312 -0.4472 -0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2153 -2.1298 0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 1.5338 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 -0.4913 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9104 0.8331 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7173 -1.3581 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 0.9203 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8182 -0.8356 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 0.2186 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0483 1.8170 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1875 -0.0609 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8271 -1.8621 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 -2.0823 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7896 1.5221 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7479 1.2858 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2077 2.8698 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4792 -0.6212 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7647 0.8697 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4578 -0.6370 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 -2.7077 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 9 2 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
9 11 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-ol
4.2 InChl
InChI=1S/C8H9NO2/c1-5-8(10)7-4-11-3-6(7)2-9-5/h2,10H,3-4H2,1H3
4.3 InChlKey
GFEZPGADIMGWOH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=C2COCC2=C1O
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