3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
-1.0296 -3.8093 1.3801 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4317 -4.5013 0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 -2.1631 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6118 -1.4420 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4726 -2.6625 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 -0.8359 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 1.5809 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 0.4509 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 2.6578 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 2.4564 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 3.0459 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 1.1689 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 -3.7468 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 3.1964 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6477 1.1145 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5484 2.6177 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2264 0.9463 2.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4359 0.9211 1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 -0.0804 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 -0.5243 -1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7580 -0.8108 -1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5288 0.4201 -3.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 -3.0037 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 -1.4748 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 -0.6998 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8236 -2.1584 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0245 -3.0769 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1203 -1.8109 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6547 -1.5298 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0174 2.0273 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5255 1.2435 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2929 0.7110 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1545 3.1573 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 2.5605 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 1.3800 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 3.8489 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 0.7405 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1642 0.6036 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4180 4.2608 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3488 1.9536 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7585 1.4507 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8797 3.2341 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1649 0.8163 3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3123 0.7689 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2968 -0.3556 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9896 -1.4756 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 -0.1385 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3182 -1.6491 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5444 0.5753 -3.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1930 0.0121 -3.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 1.3983 -2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 13 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 2 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 2 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
14 16 2 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl chloride
4.2 InChl
InChI=1S/C20H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-
4.3 InChlKey
MPMQIVKVFWGFFE-JLNKQSITSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)Cl
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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
