3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-3.0475 1.8525 -0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0593 -2.3103 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9008 0.4153 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4639 0.0087 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8841 0.6451 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2478 -0.7227 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 0.9940 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1062 -1.3363 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8915 1.6236 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2404 -1.7011 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 -1.0715 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6561 -0.1160 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6355 -0.0428 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2381 1.2588 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5958 -0.0862 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5774 3.0875 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0625 -2.4987 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7581 2.0424 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4872 -2.7601 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6673 0.3062 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7571 -1.2038 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1492 0.1975 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6585 0.3516 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1322 0.3513 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6979 -1.1296 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0233 2.0105 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6505 -0.3486 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9967 2.0635 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0088 3.3595 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0095 3.3606 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 3.7014 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7034 -3.0179 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1552 -2.5811 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7037 -3.0162 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -3.1811 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 28 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 4 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 18 1 0 0 0 0
8 10 2 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 19 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-hydroxypropan-2-yl)-5,8-dimethylnaphthalen-2-ol
4.2 InChl
InChI=1S/C15H18O2/c1-9-5-6-10(2)12-8-14(16)13(7-11(9)12)15(3,4)17/h5-8,16-17H,1-4H3
4.3 InChlKey
YKSYPXGCQRATJS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=C(C(=CC2=C(C=C1)C)O)C(C)(C)O
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
