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
1.1508 1.4343 0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2924 -1.4944 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4556 -0.6140 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0049 -0.7219 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3423 0.7374 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 0.6788 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 -1.4025 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 1.3832 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4219 -0.6962 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4117 0.6952 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 -2.3729 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 -1.8443 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4163 -0.4724 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4082 -1.0971 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 1.3677 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 0.6384 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 -2.4880 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 2.4688 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3665 -1.2318 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3481 1.2442 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 10 2 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4-dihydro-2H-chromene
4.2 InChl
InChI=1S/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2
4.3 InChlKey
VZWXIQHBIQLMPN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=CC=CC=C2OC1
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