3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-3.1999 0.2621 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3475 -0.2570 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0582 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 1.0751 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8926 0.6461 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0583 2.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 -1.5926 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 1.9637 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 -1.3422 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2285 1.2784 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6210 -1.1101 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2135 -1.0950 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 0.1946 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4218 3.5762 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 -3.0275 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5712 -2.2599 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1455 2.7901 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9026 -2.3694 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 2.2745 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1936 -1.5499 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1802 0.3845 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0176 3.7813 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0179 3.7812 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4095 4.2903 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0114 -3.2914 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4888 -3.6515 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0132 -3.2923 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5439 -1.9750 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1900 -3.0831 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7222 -2.6217 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
2 9 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 12 2 0 0 0 0
7 15 1 0 0 0 0
8 17 1 0 0 0 0
9 11 2 0 0 0 0
9 18 1 0 0 0 0
10 13 2 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 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
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5,8-trimethylbenzo[e][1]benzofuran
4.2 InChl
InChI=1S/C15H14O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h4-8H,1-3H3
4.3 InChlKey
UYXJESJBZRIFPL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)C(=CC3=C2C(=CO3)C)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
