3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
-0.6630 0.1444 0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4432 -1.5237 0.9762 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8714 0.2145 1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3546 0.1813 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8245 0.3825 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4026 1.3361 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0383 1.5104 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6357 -0.8246 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 1.4312 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9756 -0.3489 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9311 -0.0907 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 -1.3737 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8223 0.9733 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 0.7515 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 -1.5953 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 -0.5328 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3713 -2.5226 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0780 1.8872 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 0.7507 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3612 -0.5975 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7980 0.9712 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8075 2.3388 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 1.9483 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9738 2.2486 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1050 1.3608 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7097 -1.0221 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1468 -1.7868 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2712 -0.4515 -2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4856 1.8562 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 2.1030 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 -1.8357 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 1.9789 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9386 -2.5897 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5191 -0.7194 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 -3.4771 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5526 -2.3970 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9564 -2.5947 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5500 2.0691 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5691 2.8018 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8634 1.6810 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 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 19 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
4.2 InChl
InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
4.3 InChlKey
HEMJJKBWTPKOJG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O
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
