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
-7.5553 -0.5758 -0.5219 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.0817 -0.1586 1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3255 1.4143 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 1.8409 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5711 1.0410 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 2.2460 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7300 0.6464 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1948 2.7042 -0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9812 0.2409 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 -3.1606 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6986 -2.3850 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4162 3.0702 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2518 -2.2600 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4682 -3.2914 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3792 2.1978 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3563 0.7455 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2630 -1.4790 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3096 -0.1395 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1451 -0.1633 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8489 -2.5341 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 0.5611 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5679 2.2333 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 1.0159 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4985 2.6833 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 0.2116 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8756 1.8907 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 1.3933 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7946 3.0535 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9706 1.4838 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4181 -0.1858 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4063 1.9603 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 3.5987 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3055 1.0803 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7438 -0.6068 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0068 -3.8943 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 -3.7301 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6146 -1.7847 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 -1.6815 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1458 -2.8960 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3300 -1.6224 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5084 4.1023 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4955 -4.0233 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5036 -3.8588 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2298 2.5567 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2807 0.5454 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5224 0.4902 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2408 -2.0420 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3201 0.3229 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9371 -1.9910 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9250 -1.8146 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6921 -3.2276 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 19 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 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 19 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 2 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9Z,12Z)-octadeca-9,12-dienoyl chloride
4.2 InChl
InChI=1S/C18H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3/b7-6-,10-9-
4.3 InChlKey
FBWMYSQUTZRHAT-HZJYTTRNSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCCCCCCC(=O)Cl
4.5 lsomeric SMILES
CCCCC/C=C\C/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
