3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
0.8051 0.0206 -0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 -2.5648 -0.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6497 -2.0205 0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5407 0.6405 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1151 0.4109 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0733 0.2449 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5733 1.8901 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0721 -0.5601 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1280 -1.2828 -0.7312 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1239 -0.2312 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1935 -1.1636 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9847 -0.4953 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1602 0.9807 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9052 0.4769 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 1.9529 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 1.7008 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1960 0.8055 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1013 -0.4764 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 1.2460 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3572 -0.5461 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9750 1.1681 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6097 2.1525 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 1.7447 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 2.7483 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5368 -0.7130 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1296 -0.4138 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9929 -1.4773 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9393 -1.2249 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9580 -1.4339 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 1.1867 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5823 0.2824 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1181 2.9060 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6692 2.4580 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 -3.2255 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 11 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 17 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methylbutyl 2-hydroxy-2-phenylacetate
4.2 InChl
InChI=1S/C13H18O3/c1-10(2)8-9-16-13(15)12(14)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3
4.3 InChlKey
KQQXUARABJGCMS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCOC(=O)C(C1=CC=CC=C1)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
