3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
1.7014 2.6422 -1.9449 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 2.3143 -0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0048 -0.4101 0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4548 1.1400 0.7619 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1415 0.5761 2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7952 -0.5523 3.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 1.4789 1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6709 -1.5211 2.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 2.5357 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9357 -2.3280 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3656 3.4765 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8320 -3.2895 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5318 -0.8334 -1.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4436 -0.0359 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -0.2117 -1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 -2.9812 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 -1.6356 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8480 -0.6329 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2588 2.7552 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7676 -1.0081 -2.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8871 -1.6165 -2.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 0.1373 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4397 1.1978 3.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5843 0.1396 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -1.1213 3.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4136 -0.1043 4.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7239 0.8630 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 1.9727 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 -0.9755 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1238 -2.2248 3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2475 2.0418 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 3.1299 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1404 -2.9138 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4130 -1.6693 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0025 3.9924 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 4.2602 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 -4.2843 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9787 -0.8712 -2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4583 -1.8674 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5116 1.0024 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 -0.0005 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2213 0.7965 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2581 -0.0838 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1432 -3.7401 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 -1.3030 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0160 -0.8717 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3089 -0.6440 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7835 -1.6621 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4923 -1.0847 -3.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4621 -2.1632 -3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2871 2.1639 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6060 0.0908 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 51 1 0 0 0 0
2 19 2 0 0 0 0
3 22 1 0 0 0 0
3 52 1 0 0 0 0
4 22 2 0 0 0 0
5 6 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
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 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 19 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 2 0 0 0 0
12 37 1 0 0 0 0
13 14 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 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
20 21 2 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6Z,9Z)-octadeca-6,9-dienedioic acid
4.2 InChl
InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-
4.3 InChlKey
UANZCTRZDQLPDX-PQZOIKATSA-N
4.4 Canonical SMILES
C(CCCC=CCC=CCCCCC(=O)O)CCCC(=O)O
4.5 lsomeric SMILES
C(CCC/C=C\C/C=C\CCCCC(=O)O)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
