3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
3.9658 -2.1259 -0.2655 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8746 -1.3482 -1.6985 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8496 2.4926 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6372 2.4027 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7255 2.0961 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2960 -1.3198 1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7927 -2.2248 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5641 2.8191 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8194 -1.1929 1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 -2.3813 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2261 2.1969 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0638 2.6679 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5289 -0.5762 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1670 -3.3673 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1018 1.7316 1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4735 1.2470 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1201 0.8449 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6838 -3.5263 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5782 1.7823 1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3938 -2.2183 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 1.8366 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0916 3.5165 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8468 3.0343 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8587 1.3709 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4848 2.7344 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4857 1.0663 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9187 -1.7156 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8504 -0.3243 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1193 -1.8236 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2570 -3.2130 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 2.2349 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3634 3.8683 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0463 -0.5972 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2417 -2.1896 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 -2.7422 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 -1.3952 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4759 3.2349 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 1.5921 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3409 3.3129 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 3.0323 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3682 -1.2000 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6100 -0.5868 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2831 -4.3490 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2126 -3.0273 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8353 0.7057 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9196 2.3641 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2312 0.5200 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3692 1.5719 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0415 -3.9421 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9484 -4.2316 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7956 1.1310 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8838 2.8011 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 1.4487 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 2 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-octadec-9-enoyl chloride
4.2 InChl
InChI=1S/C18H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3/b10-9+
4.3 InChlKey
MLQBTMWHIOYKKC-MDZDMXLPSA-N
4.4 Canonical SMILES
CCCCCCCCC=CCCCCCCCC(=O)Cl
4.5 lsomeric SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)Cl
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
