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
3.9878 -0.2227 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9878 0.2225 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5032 -0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5034 0.3691 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 0.6448 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2918 -0.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6911 0.7654 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6909 -0.7651 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9294 -1.6369 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 1.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5411 -1.7753 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5411 1.7755 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5084 0.4931 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5088 0.4932 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5084 -0.4936 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5088 -0.4934 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4429 -1.2227 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4430 1.2224 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1398 1.7569 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1394 -1.7568 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 -2.5307 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5477 2.5307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1144 -2.7762 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 2.7765 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1701 1.5337 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6037 0.4981 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1633 -0.0159 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1640 -0.0156 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6041 0.4981 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1707 1.5338 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1701 -1.5341 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6037 -0.4986 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1634 0.0153 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1641 0.0157 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6041 -0.4984 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1705 -1.5340 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 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 4 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 7 2 0 0 0 0
3 9 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 11 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
2,6-di(propan-2-yl)naphthalene
4.2 InChl
InChI=1S/C16H20/c1-11(2)13-5-7-16-10-14(12(3)4)6-8-15(16)9-13/h5-12H,1-4H3
4.3 InChlKey
GWLLTEXUIOFAFE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC2=C(C=C1)C=C(C=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
