3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 0 0 0 0 0 0999 V2000
-2.0970 -2.7380 0.6219 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 -1.2407 1.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7556 1.4631 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6664 2.2177 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9381 1.0463 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4482 2.5763 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9978 0.2326 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2128 -0.1179 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6666 3.2765 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2685 -0.8569 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8515 3.6539 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8884 2.8374 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9947 1.4418 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9893 -2.0224 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 -2.9612 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 1.2697 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5068 -2.2750 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7354 -1.1443 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3675 -2.7869 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5436 0.1157 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1840 -1.9765 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9803 -2.0111 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3163 0.5685 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1176 2.0927 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0937 3.1349 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 1.6024 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5692 0.4545 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4031 1.9461 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0530 1.6589 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7710 3.2205 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5415 -0.6901 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3298 0.8046 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2642 4.2027 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9631 2.6751 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9004 -0.7393 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6526 0.7973 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8683 -1.7914 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6249 -0.2440 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1274 -1.1014 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8465 4.6414 -1.0156 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6921 3.1932 -1.4431 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0750 0.7735 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 1.1353 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2160 -0.9825 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 -2.1270 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7197 -2.8681 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 -3.9996 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 2.1202 0.7406 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7272 -3.3171 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 -1.6277 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 -1.7200 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6679 -0.9098 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7742 -3.3562 -1.5999 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4552 0.0758 1.7899 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2345 -1.9495 -0.3597 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4385 -2.5716 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 56 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 9 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 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 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 2 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 2 0 0 0 0
16 48 1 0 0 0 0
17 22 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 2 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
M ISO 6 40 2 41 2 48 2 53 2 54 2 55 2
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,11Z)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid
4.2 InChl
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15-/i9D,10D,12D,13D,15D,16D
4.3 InChlKey
UNSRRHDPHVZAHH-LWXKFBBMSA-N
4.4 Canonical SMILES
CCCCCCCCC=CCC=CCC=CCCCC(=O)O
4.5 lsomeric SMILES
[2H]/C(=C(\[2H])/C/C(=C(/[2H])\C/C(=C(/[2H])\CCCC(=O)O)/[2H])/[2H])/CCCCCCCC
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
