3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 0 0 0 0 0 0999 V2000
2.5709 2.9592 -0.9991 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6809 1.2946 -1.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7833 -1.0072 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2621 -0.6385 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1714 -1.6308 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8727 -0.0264 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4184 3.1626 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4351 2.4219 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7775 2.4582 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0381 3.0418 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7276 -2.0098 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3459 0.3208 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6589 1.0349 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2692 -3.2672 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1524 -3.7424 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0606 -0.0185 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9771 -1.4416 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 -2.9174 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1227 -2.2739 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9734 2.2796 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6808 -1.7096 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 -0.1084 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3684 0.0679 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8280 -1.5375 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2482 -0.9217 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7649 -2.5078 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3192 0.8819 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7563 -0.7263 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 4.1936 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0117 3.2148 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8235 2.4102 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3348 1.3743 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2327 2.5123 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4470 2.9935 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0920 4.0686 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3339 3.0739 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0386 -1.1993 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9363 -0.5720 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4970 1.0482 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7287 0.7541 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2406 0.8727 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9822 -4.0504 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 -3.8376 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 -4.7558 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4952 0.1497 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9889 -1.8642 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6104 -1.4895 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7098 -2.8501 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4349 -2.3514 -1.1279 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 6 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 12 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 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 20 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 2 3 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 2 3 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 2 3 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
octadeca-6,9,12-trienoyl chloride
4.2 InChl
InChI=1S/C18H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3
4.3 InChlKey
MAAVGFJWXMUHAT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCCCCC(=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
