3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
2.9835 -0.9992 -0.6434 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4867 0.4727 -0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8624 1.1081 0.8538 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9704 -1.1624 0.6432 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 0.1005 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9006 -0.6382 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 -0.8264 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 0.2800 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8987 -0.0883 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4012 -0.4367 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 -0.4760 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5215 0.8367 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1003 -1.2563 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7540 1.3689 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 -0.7239 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7175 -0.0260 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6596 0.5887 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7089 1.0544 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0023 0.8235 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4748 0.9469 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 0.5132 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0256 -1.4990 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8330 -1.0296 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 -1.6666 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 -1.2729 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 0.6620 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9873 1.1628 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 0.7390 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8714 0.3141 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3358 -0.7941 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5679 -1.2925 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8572 1.4682 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8508 -2.2793 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0060 2.3900 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0295 -1.3422 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3719 2.0301 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3614 0.4312 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7297 1.6173 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3701 -0.1409 0.6688 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 16 1 0 0 0 0
3 17 1 0 0 0 0
3 37 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 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
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-hydroxyphenoxy)hexyl prop-2-enoate
4.2 InChl
InChI=1S/C15H20O4/c1-2-15(17)19-12-6-4-3-5-11-18-14-9-7-13(16)8-10-14/h2,7-10,16H,1,3-6,11-12H2
4.3 InChlKey
VWDSGKYABCFREO-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC(=O)OCCCCCCOC1=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
