3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 1 0 0 0 0 0999 V2000
-2.2942 -3.2221 0.7285 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0315 -1.1479 0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0361 -0.9021 -1.9450 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 -2.8579 0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0180 -1.8401 0.4667 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2841 -3.4055 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3124 -0.9179 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8324 -2.5192 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6235 -0.1913 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9670 -2.2736 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7667 0.9930 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0389 -1.3773 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7028 1.8144 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9139 2.0674 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 1.7905 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 2.1447 1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 2.7116 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 1.1829 2.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 1.6587 -2.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7771 0.8960 -2.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 2.3465 -1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4426 1.5372 -2.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 1.5118 4.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2888 -2.8907 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2634 -1.4361 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1277 -4.3955 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0338 -3.5605 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4795 -0.2152 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3263 -1.4805 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2318 -2.9915 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4106 -1.5606 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4966 -0.6643 1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4292 -3.2265 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 -1.7813 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7677 1.4224 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7127 1.4203 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7096 2.7985 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8076 2.6125 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9108 1.8273 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5115 0.7576 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9594 3.1725 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5519 2.1079 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4316 3.7408 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0158 2.7449 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0558 0.1531 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4531 1.2312 2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7273 -0.5610 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3312 1.8926 -3.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9175 -0.0566 -2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5877 0.5991 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1360 2.7583 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0790 1.4383 4.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6911 0.8132 4.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4816 2.5257 4.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6561 1.3334 -3.6824 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 12 1 0 0 0 0
2 47 1 0 0 0 0
3 12 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 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 2 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 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
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 2 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 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 21 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 51 1 0 0 0 0
22 55 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
4.3 InChlKey
VBQNSZQZRAGRIX-QNEBEIHSSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)O
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\C/C=C\CC1C(O1)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
