3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
-4.1010 0.7875 -1.4032 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 1.3007 1.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 -2.0854 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 -2.0420 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 -1.5042 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2939 -2.6242 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3950 -1.5722 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0673 -1.9469 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7582 -0.9908 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3699 -0.5030 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2359 1.9522 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 2.7905 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9464 0.5072 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0263 2.3162 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 0.4703 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2435 3.1441 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3793 -1.5232 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1553 -3.1240 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0072 -1.0104 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4655 -2.6113 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 -0.4646 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8651 -2.0447 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 -2.5831 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 -3.6880 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9678 -1.0270 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5213 -2.6145 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 -2.4700 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5337 -2.0688 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 -1.5692 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 -1.0558 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9644 -0.2870 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8108 2.3634 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8666 2.0524 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2643 3.8271 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4109 2.8098 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3567 0.2911 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 2.3365 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 1.2771 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8200 3.1094 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8752 2.7589 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0081 4.1901 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 15 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 15 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 3 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tetradec-9-enoyl chloride
4.2 InChl
InChI=1S/C14H25ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3
4.3 InChlKey
LRNOJDNYMHAKLY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCC(=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
