3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 0 0 0 0 0 0999 V2000
2.6161 0.0153 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 -2.5025 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 2.5201 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0289 -0.0117 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5607 -1.2026 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 1.2131 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4912 -0.0048 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2523 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 -1.2095 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8459 1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4768 -3.6140 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5716 -2.9929 1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6912 -2.4834 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2155 2.7636 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1783 2.6627 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 3.7170 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5450 -0.7405 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5452 -0.7438 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 1.3990 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4001 -2.1306 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 2.1218 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1672 -3.2950 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 -3.9210 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 -4.5284 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 -2.2723 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0954 -3.9556 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6346 -3.1198 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4935 -2.0734 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6524 -1.9511 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 -3.5053 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6463 3.7714 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6589 2.6569 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0513 2.0592 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 2.4776 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5899 3.6767 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0312 1.9786 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8193 4.6688 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3629 3.7302 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 3.7407 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6400 -0.7159 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2513 -1.7954 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1615 -0.2697 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2463 -1.7973 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6405 -0.7237 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1653 -0.2726 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7557 1.3314 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3880 1.9748 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3868 1.9731 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8917 -0.3317 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 49 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 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
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4,6-tritert-butylphenol
4.2 InChl
InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3
4.3 InChlKey
PFEFOYRSMXVNEL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 川续断 |
Himalayan Teasel Equivalent plant: Dipsacus japoni |
Dipsacus asperoides |
7. 相关靶点
8. 相关疾病
