3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-0.0964 -2.0915 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 -1.5311 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 -1.1027 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7675 0.2765 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 -0.0848 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6197 0.7478 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8275 1.1908 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3636 -1.5477 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0124 0.3684 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 0.7375 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4124 -0.6289 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 2.6698 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0034 -0.5735 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3690 1.5694 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2237 -2.3633 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 -3.0088 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4128 -1.6032 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2075 -2.1997 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7931 1.7811 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5863 -2.6111 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9780 1.4355 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 -0.9791 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 2.9528 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 3.0003 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 3.2264 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6240 -0.9937 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 -0.0596 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2562 -1.3896 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4024 1.8997 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6657 2.2532 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 8 2 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 11 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-3-prop-1-en-2-yl-1,2-dihydronaphthalene
4.2 InChl
InChI=1S/C14H16/c1-10(2)13-8-7-12-6-4-5-11(3)14(12)9-13/h4-6,9H,1,7-8H2,2-3H3
4.3 InChlKey
DBKUKMMZEUCPLR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=C(CCC2=CC=C1)C(=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
