3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
-5.9603 0.4777 -0.1252 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.5587 -1.0429 -1.7818 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1095 -2.2516 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -2.2160 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3283 -3.0978 1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1906 -1.3851 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 -2.6472 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 2.1280 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 2.1687 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3204 -1.3786 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9054 3.2181 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 1.0716 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6346 -1.2431 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0583 3.2047 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3861 -0.3116 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4965 -0.5240 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 4.3044 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6183 -0.4753 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 -1.2284 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7019 -2.6575 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3269 -3.2393 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 -1.7879 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0216 -3.1045 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0087 -4.1375 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5633 -1.7913 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8629 -0.3568 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9583 -3.3219 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4692 -2.8239 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5722 2.2558 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4814 1.1532 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2971 2.0804 -2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3981 3.1445 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9436 -0.9933 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6598 -2.4054 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3928 4.1994 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 3.0987 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6138 1.2035 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6108 1.1969 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2958 -0.9810 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5664 2.2341 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 3.3036 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 -0.5550 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1567 0.5020 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8973 -0.9325 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7637 4.2417 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6365 5.2925 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7254 4.2151 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 18 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 10 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-hexadec-9-enoyl chloride
4.2 InChl
InChI=1S/C16H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3/b8-7+
4.3 InChlKey
VZQFJZYVQNXVRY-BQYQJAHWSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCC(=O)Cl
4.5 lsomeric SMILES
CCCCCC/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
