3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-0.5972 -2.1874 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 0.2961 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 0.1960 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4098 1.7795 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5504 -0.4046 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 -0.3663 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1441 -1.0426 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 1.3702 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5372 -1.1138 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6608 1.2989 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 0.0569 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 -2.4340 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4711 2.5510 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5058 1.8514 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0759 2.3141 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0878 2.3165 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0611 -0.0394 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6225 -0.1966 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 -1.4931 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7197 -0.1908 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 0.0462 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4952 -1.4499 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1555 2.3652 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3818 0.0041 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9759 -3.0108 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 -3.0059 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3245 -2.3156 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 2.3583 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4597 3.0078 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0726 3.2682 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0319 -2.9749 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 31 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 2 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-tert-butyl-4,6-dimethylphenol
4.2 InChl
InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3
4.3 InChlKey
OPLCSTZDXXUYDU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)C(C)(C)C)O)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
