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
6.3879 0.4204 0.8492 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4655 0.9649 -0.8879 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 -2.2897 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0332 -1.7563 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 -2.0282 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1182 -2.0405 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7815 -2.5704 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5031 -1.5424 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4090 -1.9752 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6032 -1.7994 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 2.6123 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 2.2380 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1896 1.8478 -1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 3.0426 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5285 -0.4796 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0044 -1.3765 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0256 0.3562 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2968 2.7240 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5776 3.5438 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1399 0.1083 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6895 -1.8231 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3030 -3.3687 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0306 -0.6730 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 -2.1870 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0431 -2.5100 2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4382 -0.9542 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1647 -3.1208 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8323 -1.5693 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 -2.3804 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7280 -3.6602 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7855 -2.0279 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4394 -0.4682 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4179 -2.3912 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8502 -2.2935 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6248 -2.8696 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3431 -1.2754 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0767 3.6875 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 2.4216 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4599 2.4202 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6959 1.1710 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7842 2.1616 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7596 2.1399 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1171 2.8462 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8769 4.1137 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0834 -0.0712 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2731 -1.9535 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7283 -1.6220 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4858 -0.0470 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2285 2.9007 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5591 1.6602 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1499 3.3626 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 3.2752 2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3567 4.6140 1.3145 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 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 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 15 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 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 17 2 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 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-11-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/h7-8H,2-6,9-17H2,1H3/b8-7+
4.3 InChlKey
WYUXJEJFKYBBMZ-BQYQJAHWSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCCCC(=O)Cl
4.5 lsomeric SMILES
CCCCCC/C=C/CCCCCCCCCC(=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
