3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
3.7246 -0.6843 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7245 -0.6844 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 0.0609 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4328 0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 1.4645 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 -0.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2251 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 1.4527 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 1.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 2.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2250 2.1513 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9109 -1.5497 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9112 -1.5501 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 -1.5498 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 -1.5502 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5499 0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5498 0.0409 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 -1.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2258 -1.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3643 2.0122 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3643 2.0123 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2488 3.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2488 3.2390 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1757 -2.3599 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9081 -2.0027 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8067 -0.9429 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8072 -0.9434 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9084 -2.0031 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 -2.3603 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1756 -2.3599 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9081 -2.0029 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8070 -0.9429 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8068 -0.9437 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9081 -2.0034 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1757 -2.3604 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 5 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 7 2 0 0 0 0
4 9 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,7-di(propan-2-yl)naphthalene
4.2 InChl
InChI=1S/C16H20/c1-11(2)14-7-5-13-6-8-15(12(3)4)10-16(13)9-14/h5-12H,1-4H3
4.3 InChlKey
YGDMAJYAQCDTNG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC2=C(C=C1)C=CC(=C2)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
