3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 0 0 0 0 0 0999 V2000
0.0316 -2.1925 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0837 4.0351 0.8147 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5042 -0.9156 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5179 -0.8215 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1764 -0.1448 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 -0.1219 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0060 -0.8374 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2410 1.2188 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1746 1.2640 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6861 0.0716 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5887 -1.6559 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6856 -1.9740 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5301 -2.1289 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0172 -1.2470 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6081 0.0997 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 1.9342 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0743 3.4160 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1483 1.8038 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0780 1.8568 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6366 -0.4742 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7099 0.8003 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 0.5889 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3914 -0.9736 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5937 -2.0690 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8968 -2.4974 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9707 -2.7984 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5655 -1.5194 -2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 -2.4217 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 -3.0056 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9945 -1.9958 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 -2.4094 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3122 -1.9337 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9918 -1.7454 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1235 -0.3754 -2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2810 0.5098 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8925 0.9279 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5371 -0.4550 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8023 3.7671 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9639 3.7353 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3919 -2.5556 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1014 4.9959 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 40 1 0 0 0 0
2 17 1 0 0 0 0
2 41 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
8 16 2 0 0 0 0
8 18 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-ditert-butyl-4-(hydroxymethyl)phenol
4.2 InChl
InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3
4.3 InChlKey
HNURKXXMYARGAY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO
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
