3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
4.1828 -0.9784 -0.6109 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5799 0.2328 1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 2.7869 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6536 2.1998 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8153 1.7641 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 3.2037 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2180 2.3804 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0956 2.5848 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2925 1.3944 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7523 2.0070 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3720 0.1816 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1066 0.7297 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8920 -0.3677 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7763 -1.7064 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -2.2669 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2721 -1.6255 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7319 -1.9580 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 -3.0123 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5014 -3.9912 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8081 -3.5588 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0291 3.1932 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7614 3.6291 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9373 1.8329 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6412 1.3371 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 0.9050 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5805 1.3930 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3866 3.6057 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7475 4.0509 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4486 2.7381 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2410 3.2540 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7639 3.3754 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0608 1.8529 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0935 1.0745 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 1.8727 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9712 2.7220 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6135 0.4867 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0309 -0.1796 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 -0.4085 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6979 -2.2401 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 -3.2443 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5915 -1.9359 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 -0.5389 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2451 -1.7586 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0018 -1.3030 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6389 -4.9686 0.5886 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2627 -4.1442 -0.6583 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4151 -3.1690 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 -2.5913 -1.0389 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1207 -4.2962 -1.2823 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6058 -3.4783 0.2099 H 1 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 43 1 0 0 0 0
2 11 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 12 2 0 0 0 0
10 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
M ISO 5 45 2 46 2 48 2 49 2 50 2
4. 国际命名与标识
4.1 IUPAC Name
(9Z,12Z,15Z)-17,17,18,18,18-pentadeuteriooctadeca-9,12,15-trienoic acid
4.2 InChl
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-/i1D3,2D2
4.3 InChlKey
DTOSIQBPPRVQHS-HIHMOWEVSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])/C=C\C/C=C\C/C=C\CCCCCCCC(=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
