3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
2.9153 1.2493 -0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 -0.6594 0.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7310 -1.4760 0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9619 1.6634 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7237 0.8129 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8194 -0.5638 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1524 0.8678 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 -1.2571 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3458 -0.3555 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 1.4107 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3552 -1.3203 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 0.6469 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6069 -0.7184 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4995 1.7681 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2575 -2.0685 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 2.0760 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7826 2.5051 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0008 0.5378 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0578 1.4826 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2247 -2.0615 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2103 -1.6823 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6206 2.4785 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2904 -2.3867 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6615 0.9680 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8628 2.5469 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 2.2090 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1536 -2.6345 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5350 -1.2975 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5286 -2.7555 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 9 2 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-3,4-dihydro-1H-naphthalen-2-one
4.2 InChl
InChI=1S/C12H14O3/c1-14-11-6-8-3-4-10(13)5-9(8)7-12(11)15-2/h6-7H,3-5H2,1-2H3
4.3 InChlKey
KJPMWVKPVCVZNK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2CC(=O)CCC2=C1)OC
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
