3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
3.4968 -1.7992 0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 -1.3647 -1.5930 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8501 2.5332 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8750 2.6937 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5924 2.4266 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3138 2.8566 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6187 2.3511 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8548 1.7029 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0445 2.2425 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9161 0.3690 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1069 2.1401 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6558 -2.5303 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1420 -2.6169 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3656 -1.6539 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5219 -0.7132 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 -3.4331 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8549 -1.5821 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5203 1.9648 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0969 -3.4760 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 -2.1111 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0735 1.6349 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9306 3.3882 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6177 3.5803 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8106 1.8392 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 1.5378 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8178 3.2953 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9720 2.9976 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3776 3.7802 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 3.2422 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 1.4818 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2610 1.6020 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8672 1.9746 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 3.1153 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 1.3613 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5174 0.4753 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9153 0.0725 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0711 3.0409 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8716 1.2918 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 -2.1388 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0786 -3.5427 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 -1.5988 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0638 -3.0593 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1647 -2.0412 2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9361 -0.6454 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6076 -0.7830 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 -4.4615 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3142 -3.0222 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4371 -2.3199 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8065 2.8125 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6017 1.0505 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2338 1.8976 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3703 -3.9217 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 -4.1103 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9041 -0.9112 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 54 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 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 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
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 18 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-octadec-7-enoic acid
4.2 InChl
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,2-10,13-17H2,1H3,(H,19,20)/b12-11-
4.3 InChlKey
RVUCYJXFCAVHNC-QXMHVHEDSA-N
4.4 Canonical SMILES
CCCCCCCCCCC=CCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCCCCCCC/C=C\CCCCCC(=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
