3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
-5.4780 -1.2309 0.3447 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6319 0.1970 -1.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 -0.2121 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 0.6686 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3473 0.1950 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 0.3615 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3791 -0.6590 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3688 1.2349 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8050 -0.2767 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0406 0.8374 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8322 -1.1462 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6597 1.4360 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -0.1207 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9630 1.0680 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9970 -0.4889 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 0.1056 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9911 -0.2772 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8119 -1.6924 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7499 -1.2563 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8068 -0.1635 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 0.5812 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0567 1.7177 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5045 1.2523 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4835 0.0901 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 0.4855 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1964 -0.6966 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2525 -0.5354 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2072 -1.7184 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 2.2912 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5033 1.1597 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9907 0.7750 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9315 -0.3829 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6942 -2.2021 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8445 -0.8549 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7536 -1.0408 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 2.1851 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2067 -0.5903 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 1.5432 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4780 -1.2424 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8789 -2.1530 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0533 -2.4443 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5194 -0.8628 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
10 13 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
16 17 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-octylbenzoate
4.2 InChl
InChI=1S/C16H24O2/c1-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18-2/h10-13H,3-9H2,1-2H3
4.3 InChlKey
NKSKNAWLKUQLNY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)C(=O)OC
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
