3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
3.3935 -0.5682 -0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9381 1.5980 -0.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2168 -1.1443 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7689 1.5492 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 0.1171 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6835 -0.9866 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5127 -2.3286 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 -1.5483 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 2.5262 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3769 1.6573 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 2.0311 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 -0.7141 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0533 -1.1276 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3595 -0.5720 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 -0.9857 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0402 -0.7077 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9831 0.3094 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2553 0.8947 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 -0.1047 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6747 0.1935 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 -2.1212 2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 -2.5549 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9907 -3.2405 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9305 -1.6248 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 -2.5327 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6325 -0.8446 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1731 2.5208 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6230 2.2528 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5009 3.5562 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3600 1.1773 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5075 2.7063 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7270 1.2120 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2716 3.0980 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 1.9242 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7246 1.5258 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5348 -0.6025 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 -1.3443 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8733 -0.3810 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8597 -1.0921 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3113 1.1466 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2125 -0.2481 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9708 0.1073 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7266 1.5893 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5101 0.9681 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 44 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol
4.2 InChl
InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3
4.3 InChlKey
JYCQQPHGFMYQCF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO
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
