3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
-2.2739 0.7412 -2.6902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7378 -4.2731 0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0654 -2.1871 1.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 -0.6434 -2.3498 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4544 0.3896 -1.9557 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4013 -1.1714 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5390 0.9817 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7958 -2.4349 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0860 0.0501 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0003 -3.0883 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7277 0.0833 1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3895 -2.6429 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7344 1.0566 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4329 -3.7218 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3570 0.4617 2.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 -3.2992 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2361 0.9545 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 2.2309 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7891 3.2151 1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1019 3.3483 1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8512 2.5332 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 3.2340 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0688 2.5974 -1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1611 1.1063 -2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 0.4785 -2.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6658 -1.3278 -3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4013 0.3878 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1191 -0.4071 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 -1.3882 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2085 1.8488 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5571 1.3714 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7890 -2.8364 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8249 -0.6830 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3783 -3.9859 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1711 -0.6363 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 -1.7221 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 -2.4010 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7755 2.0178 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 1.2833 3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4825 -3.9335 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1688 -4.6435 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 -0.4746 2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6754 0.3734 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2768 2.0018 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0499 2.7265 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3299 3.8428 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6274 -3.9790 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6626 4.0941 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 1.5241 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8725 2.4066 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 4.3215 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6790 0.6507 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7769 0.8790 -3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1189 3.1850 -2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8907 -0.5934 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 0.5897 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2459 0.9247 -3.1419 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 16 1 0 0 0 0
2 47 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 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 10 2 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 12 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
15 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-6-[(2S,3R)-3-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxiran-2-yl]hex-4-enoic acid
4.2 InChl
InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12-,15-13-/t20-,21+/m1/s1
4.3 InChlKey
OHYKIJBTVXMLKX-JYFGGXQQSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC1C(O1)CC=CCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1[C@@H](O1)C/C=C\CCC(=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
