3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
3.0244 0.1918 0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2542 2.4612 0.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 -0.4455 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1068 -1.5015 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5914 0.8947 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2685 -1.2165 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6648 0.1079 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 1.1849 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4175 -0.7034 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5390 1.9280 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5019 -2.9402 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4664 -1.9778 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3437 0.3376 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9052 1.6515 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0277 -2.0655 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5006 -1.0769 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5101 3.1698 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2369 2.9679 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0281 -3.3145 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 -3.5821 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 -3.1564 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5789 -3.0488 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4142 0.1541 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6254 2.4628 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8095 -2.5371 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 -1.9856 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 -2.6925 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5762 -1.1741 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8140 4.1881 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 2.6927 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6129 3.2207 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 2 0 0 0 0
4 6 2 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 14 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-methoxy-4,5-dimethylbenzo[f][1]benzofuran
4.2 InChl
InChI=1S/C15H14O2/c1-9-5-4-6-12-13(9)10(2)11-7-8-17-15(11)14(12)16-3/h4-8H,1-3H3
4.3 InChlKey
JDFOOUGTUNVBNN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=C3C=COC3=C(C2=CC=C1)OC)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
