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
0.6454 1.9266 1.6282 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 0.8040 2.9262 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 1.2112 -1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0192 2.5473 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 0.9034 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 2.7881 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 0.7543 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0338 4.0987 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 -0.4026 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7685 1.1163 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9305 0.3061 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4502 -1.6926 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 2.1904 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6263 -0.7122 -1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6431 -2.6099 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4295 -2.7437 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 -2.0391 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 -1.8293 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3031 -2.6717 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1239 -2.9481 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0957 -2.5617 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8995 1.5646 1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8954 0.4030 -1.3543 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6675 1.2370 -2.6861 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6875 3.3637 -1.4081 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9629 2.5593 -0.0142 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6749 1.7101 -1.2983 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3818 0.0049 -1.5116 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0438 1.9654 -1.3905 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6612 2.8040 -2.7740 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2224 1.6400 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0338 4.1115 -0.0872 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9731 4.2412 -1.5839 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6496 4.9474 -1.4938 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2212 0.4321 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5951 1.5997 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 -0.4102 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4602 1.0165 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0949 -0.1522 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3980 -2.2038 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9693 -1.5472 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6064 2.7962 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4973 2.8716 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3720 -0.3086 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1839 -3.2513 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 -2.2505 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8403 -3.7336 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0039 -2.6434 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9228 -0.8793 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4388 -1.5440 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7997 -3.3730 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 -3.4851 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9310 -2.7981 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 1.5044 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 54 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 2 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 2 0 0 0 0
14 44 1 0 0 0 0
15 19 2 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 20 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 19 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
M ISO 8 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2
M ISO 3 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,11Z,14Z)-16,16,17,17,18,18,19,19,20,20,20-undecadeuterioicosa-5,8,11,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-/i1D3,2D2,3D2,4D2,5D2
4.3 InChlKey
YZXBAPSDXZZRGB-MBZQHBQHSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\C/C=C\C/C=C\C/C=C\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
