3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
-6.3537 -2.1123 -0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 2.2615 -1.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0965 -2.3415 0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8048 2.0082 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 0.4792 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 2.6225 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1253 -0.1404 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3778 2.3743 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0929 -1.6505 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0049 2.2591 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0474 2.0403 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8680 1.5777 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 1.9238 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 1.7047 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4536 0.2382 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4857 -3.5357 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8911 -0.6387 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4668 -1.9824 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6191 -3.0981 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9849 -3.9901 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1259 2.4340 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5618 2.2971 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4639 0.0550 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0288 0.1713 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 3.7069 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 2.2087 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4311 0.2456 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8816 0.1412 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1299 2.3646 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 1.9408 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9207 1.7639 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4760 2.3548 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 2.0138 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3068 1.6211 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5228 -0.0164 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2023 -3.9899 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8732 -3.9331 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5341 -3.7702 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8316 -0.3810 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4670 -2.0577 0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6020 -2.0843 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5275 -3.1860 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3899 -4.7779 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0457 -3.9511 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 8 2 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 3 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 2 3 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 3 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-oxohexadeca-7,9,12,15-tetraenoate
4.2 InChl
InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-10-13-16(18)14-11-12-15-17(19)20-2/h3,5-6,8-10,13H,1,4,7,11-12,14-15H2,2H3
4.3 InChlKey
SILSHDVQCVXUPP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CCCCC(=O)C=CC=CCC=CCC=C
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
