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
-7.5927 -4.0856 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4317 -2.0702 -0.6081 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8006 0.8427 -0.6425 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4062 1.2945 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 1.8447 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5952 -0.2063 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8601 3.3356 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9975 -0.7090 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4819 3.8942 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1617 -2.2081 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3659 3.2554 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5146 -2.7392 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6812 2.6427 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 2.0319 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7904 1.4226 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0827 -2.2235 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9562 -1.5707 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7908 -3.6911 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 0.2537 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9160 -0.9723 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8404 -0.3418 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 1.8451 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6550 1.5100 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 1.2659 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 1.6756 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3896 -0.4246 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8531 -0.7595 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0534 3.4996 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6235 3.8996 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7461 -0.1553 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2007 -0.4936 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3226 3.7844 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4714 4.9703 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0324 -2.4158 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3982 -2.7582 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 3.3189 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7433 2.5891 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4640 -4.4387 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6913 2.0760 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 1.3532 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2602 -1.7066 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0039 -2.1260 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0081 -1.6125 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8964 -3.8115 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6319 -4.1514 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6354 -4.2431 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8689 -0.9455 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7223 0.2927 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8867 -0.3597 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 38 1 0 0 0 0
2 12 2 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 3 0 0 0
11 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 3 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 2 3 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 3 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
12-hexa-1,3-dienoxydodeca-9,11-dienoic acid
4.2 InChl
InChI=1S/C18H28O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h3-4,9,11,13-14,16-17H,2,5-8,10,12,15H2,1H3,(H,19,20)
4.3 InChlKey
QWRJRLCIDLDGLM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC=CC=COC=CC=CCCCCCCCC(=O)O
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
