3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 0 0 0 0 0 0999 V2000
7.3123 -0.8364 -0.0037 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9352 1.4246 0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7531 0.3958 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5152 -0.4994 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 -0.4298 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8044 0.2767 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2786 0.4662 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 -0.5704 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5638 -0.3562 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3645 0.2647 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8008 0.5413 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6215 -0.6049 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0788 -0.2702 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9121 0.1980 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7334 0.9659 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7324 1.1216 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 -1.0828 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5344 -1.2201 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0694 -1.1422 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0452 -1.0160 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8244 0.8792 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 0.9877 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2849 1.0399 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 1.1898 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 -1.2503 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 -1.1979 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6167 -1.0676 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5465 -0.9440 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3964 0.8958 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3508 0.9451 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8371 1.1135 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7442 1.2648 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5972 -1.2247 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6409 -1.2674 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0882 -0.8280 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9509 0.3911 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1825 -0.9839 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dodecanoyl chloride
4.2 InChl
InChI=1S/C12H23ClO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3
4.3 InChlKey
NQGIJDNPUZEBRU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=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
