3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
3.4935 -0.0003 0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4947 -0.0001 -0.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 0.0001 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3735 0.0000 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 1.2080 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 1.2079 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6868 -1.2079 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6867 -1.2080 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8473 0.0002 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 -0.0002 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4233 2.5040 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4230 2.5040 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4235 -2.5039 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4231 -2.5040 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1846 -0.8623 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1864 0.8633 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 -0.8629 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1853 0.8625 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4538 2.4435 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4315 2.8335 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9896 3.2949 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 2.8334 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 3.2948 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4542 2.4439 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 -2.8414 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 -2.4479 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 -3.2888 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9941 -3.2895 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 -2.8402 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4592 -2.4484 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0508 -0.6369 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0530 -0.6367 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 31 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 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
4. 国际命名与标识
4.1 IUPAC Name
[4-(hydroxymethyl)-2,3,5,6-tetramethylphenyl]methanol
4.2 InChl
InChI=1S/C12H18O2/c1-7-8(2)12(6-14)10(4)9(3)11(7)5-13/h13-14H,5-6H2,1-4H3
4.3 InChlKey
KDJOOHBQJRVMIX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C(=C1CO)C)C)CO)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
