3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 42 0 0 0 0 0 0 0999 V2000
-8.5651 -0.8075 0.0174 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.1746 1.4467 -0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7903 -0.4866 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4750 0.3003 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0336 0.4060 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8086 -0.5347 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3476 -0.3826 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0840 0.3087 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5926 0.5049 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3327 -0.5763 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8688 -0.3367 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6109 0.2679 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1159 0.5464 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8750 -0.5901 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3872 -0.2864 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1599 0.2201 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 -1.1478 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8167 -1.1328 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4510 0.9398 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4741 0.9772 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 1.0571 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0083 1.0622 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7777 -1.1940 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8340 -1.1845 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3930 -1.0064 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3487 -1.0666 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0659 0.9506 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1189 0.9684 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5323 1.1570 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6248 1.1541 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3407 -1.2331 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3069 -1.2208 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8413 -0.9706 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9173 -1.0052 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5939 0.9455 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 0.9026 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0846 1.2000 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1393 1.1934 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8802 -1.1745 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8753 -1.2861 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2664 0.3650 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4105 -0.9240 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4649 -0.9268 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tetradecanoyl chloride
4.2 InChl
InChI=1S/C14H27ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3
4.3 InChlKey
LPWCRLGKYWVLHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(=O)Cl
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
