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
-1.6353 0.2139 0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7074 2.2698 -0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8006 -1.5563 0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4677 -0.8662 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3930 0.2108 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9637 -0.3262 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9392 0.7689 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3917 -2.0024 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8588 -0.2287 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 0.3394 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9152 1.2453 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5964 1.0817 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2163 0.4992 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8551 0.4421 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7821 -0.1346 -1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0597 -0.2486 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9866 -0.8254 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6255 -0.8824 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3213 -1.2938 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5154 1.0093 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5497 0.6713 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8010 -1.1289 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 -0.7694 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0520 1.5748 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0816 1.1787 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4290 -1.6189 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4733 -2.5853 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2287 -2.6973 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6344 -0.9721 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9448 0.5650 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0680 0.2081 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9033 2.0995 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8509 1.6826 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7599 -0.0667 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7119 -0.4958 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4232 0.9303 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2928 -0.0986 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5524 -0.2899 2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4167 -1.3153 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0453 -1.9322 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 18 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 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
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methylpentyl 3-(4-hydroxyphenyl)propanoate
4.2 InChl
InChI=1S/C15H22O3/c1-12(2)4-3-11-18-15(17)10-7-13-5-8-14(16)9-6-13/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3
4.3 InChlKey
IJTVYEZTQLJTAV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCOC(=O)CCC1=CC=C(C=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
