3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
-7.4634 1.7072 0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0636 1.8811 -1.2234 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9407 -1.1238 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9599 -2.0680 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2018 -0.8388 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 -2.2868 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1525 0.1552 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3432 -3.1755 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1509 -0.1901 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 1.0534 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8021 -1.4413 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7757 2.2911 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4297 0.4540 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5868 -3.4468 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -2.6740 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0735 3.5417 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3316 1.4067 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4458 4.7548 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 -1.5549 -1.2702 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4322 -0.1753 -0.5158 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4484 -3.0348 0.5740 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -1.6559 1.3883 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9143 -0.4419 1.4985 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7341 -1.7804 0.6990 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0966 -2.7357 -1.3556 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7980 -1.3128 -0.5925 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6130 1.0942 -0.3410 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4188 -0.2366 -1.1515 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8709 -4.1457 0.5619 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5675 -2.7654 1.3475 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0698 -0.3731 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3569 0.0041 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1051 0.8409 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4131 1.2735 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9024 -1.2245 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6000 -1.6217 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9893 2.5284 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6710 2.0421 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1763 0.9039 1.5841 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9838 -0.4748 0.7913 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5828 -4.3152 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5395 -2.9500 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8911 3.3252 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 3.7879 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6324 5.0227 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6477 5.6155 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 4.5568 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0324 2.3364 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 48 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 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 13 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 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 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 2 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
M ISO 8 19 2 20 2 21 2 22 2 23 2 24 2 25 2 26 2
M ISO 6 27 2 28 2 29 2 30 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
(Z)-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuteriohexadec-9-enoic acid
4.2 InChl
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-/i9D2,10D2,11D2,12D2,13D2,14D2,15D2
4.3 InChlKey
SECPZKHBENQXJG-VXXNRCPDSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
[2H]C([2H])(/C=C\CCCCCC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=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
