3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 53 0 1 0 0 0 0 0999 V2000
0.0721 2.1228 2.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 -1.8323 2.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 -0.7961 2.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 1.9668 0.9702 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0533 2.6047 1.4368 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3673 2.8012 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3265 1.8484 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3878 3.0080 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1689 2.0162 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0594 2.2217 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0476 1.2589 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8752 1.0355 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0538 0.1426 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 -0.0627 -2.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5179 -0.8918 -2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6773 -1.6763 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2919 -1.2716 -2.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6615 -2.3985 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0579 -2.8688 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 -1.9987 -1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5676 -2.3407 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 -1.7252 2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4835 -3.1640 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2231 0.9589 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1803 3.6756 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3072 2.3680 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3305 3.7956 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 2.2062 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1604 0.7878 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 3.8526 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8992 2.8212 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0399 2.4808 -2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6755 1.4990 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6262 0.6822 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9222 1.3615 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1210 0.5608 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7930 -0.3211 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2606 0.1359 -3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 -0.7217 -3.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 -2.3574 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2059 -0.8319 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3160 -2.0151 -3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0737 -3.2720 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5092 -1.7340 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8006 -3.4183 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2324 -3.5622 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 -2.7008 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5025 -2.9134 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7807 -1.4448 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 -2.6285 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7767 -3.4005 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 -4.1093 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 -1.0779 3.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 22 1 0 0 0 0
2 53 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 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
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 2 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
14 38 1 0 0 0 0
15 20 2 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z)-10-[3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoic acid
4.2 InChl
InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/b4-3-,8-6-,12-9-,13-10-
4.3 InChlKey
QHOKDYBJJBDJGY-BVILWSOJSA-N
4.4 Canonical SMILES
CCC=CCC=CCC1C(O1)CC=CCC=CCCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\CC1C(O1)C/C=C\C/C=C\CCCC(=O)O
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
