3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
-0.3304 2.7654 -0.6299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3016 3.9517 -0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8057 -0.3540 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9365 0.1997 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4260 0.1778 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3251 -0.2713 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3165 -0.3817 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6369 1.7579 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2093 0.4644 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4565 0.3405 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3117 -3.0284 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9116 -3.4119 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 -1.5061 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1718 1.6393 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9263 -2.3457 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1344 -0.6972 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 -1.8179 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1450 -2.4005 -1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0862 -1.9234 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 2.9287 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3150 3.9128 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 -1.4494 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 -0.0920 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9055 1.2960 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7669 -0.0941 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2507 -0.0062 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 1.2700 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4772 -0.0213 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3792 -1.3636 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 0.1608 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7403 2.5590 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2426 2.0618 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6857 0.2345 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2610 0.6281 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3588 0.0843 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4230 -0.0317 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4568 1.4313 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7219 -3.8850 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9636 -2.8974 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 -3.7357 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 -4.3071 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5583 1.3863 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 0.8607 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1478 -1.8316 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 -2.2994 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7731 -3.4009 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 -0.6085 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8991 -1.8887 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 -2.0250 -2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5025 -1.1833 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1667 4.1957 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2950 4.7443 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 3.6504 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 13 2 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 2 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 2 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (5E,9Z,12Z)-octadeca-5,9,12-trienoate
4.2 InChl
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11,14-15H,3-6,9,12-13,16-18H2,1-2H3/b8-7-,11-10-,15-14+
4.3 InChlKey
UHRQLTPSFITDRF-AXERUTLSSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCC=CCCCC(=O)OC
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\CC/C=C/CCCC(=O)OC
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
