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
10.6750 -1.3822 0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2664 -2.2090 -1.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7970 0.9936 -0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6718 0.2537 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 1.2168 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0462 0.2710 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 1.2000 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0608 -0.6700 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2391 2.1035 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4226 -0.6366 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0877 2.0311 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4608 -1.5009 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8366 -1.3965 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9996 -1.9557 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2594 -0.1348 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2089 1.5743 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5526 -3.2315 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0969 0.3958 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4793 1.5092 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8605 0.5147 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5942 1.0534 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 -0.7669 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8057 0.4878 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0371 2.2357 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4570 0.9562 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4399 1.2947 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9275 -0.0034 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4678 1.5092 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9220 0.1696 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6710 -1.6954 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1817 -0.3924 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5856 3.1438 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1267 1.8355 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3168 -0.9848 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7999 0.3924 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 2.3787 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1794 -1.1725 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0519 -2.1589 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8004 -1.2100 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6670 -2.1672 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0312 0.6428 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9623 -0.3512 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 1.2301 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7837 -4.0091 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3837 -3.6130 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9225 -3.0495 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2869 0.7065 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5177 1.8497 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3560 -1.9321 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6537 0.2151 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6052 0.7041 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 49 1 0 0 0 0
2 12 2 0 0 0 0
3 20 1 0 0 0 0
3 21 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 16 2 3 0 0 0
11 36 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 2 3 0 0 0
18 47 1 0 0 0 0
19 21 2 3 0 0 0
19 48 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
12-hex-1-enoxydodeca-9,11-dienoic acid
4.2 InChl
InChI=1S/C18H30O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h9,11,13-14,16-17H,2-8,10,12,15H2,1H3,(H,19,20)
4.3 InChlKey
NQNHRHWFZHFAAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC=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
