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
4.6547 -1.1000 -0.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 -0.5276 1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6977 2.2335 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7035 2.6809 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8124 3.1515 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7723 1.7125 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9701 -1.9747 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 -2.2098 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0369 -3.1428 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2164 2.6874 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3599 -1.0730 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1724 2.1425 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4039 -3.0046 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 1.3212 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9490 0.2576 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2663 1.2129 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 -4.1644 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1471 -0.2032 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7494 2.1829 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8624 1.2166 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8989 3.6882 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7536 2.7378 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6511 4.1670 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7550 3.2107 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 0.7041 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7345 1.6732 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5715 -1.0734 -0.3060 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9468 -1.8003 1.2551 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7870 -3.1453 0.1689 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4493 -2.3368 -1.3586 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4610 -4.0642 0.2563 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0238 -3.2769 -1.2519 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9434 3.4119 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2965 2.7352 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3711 -1.3023 -0.2126 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4163 -1.0319 1.2387 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2106 2.1733 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3739 3.1596 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8325 -2.0741 -0.0561 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4018 -2.9172 1.4282 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6864 1.2115 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 0.3465 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2513 1.5911 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2224 1.1945 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9239 -5.1085 0.3380 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3560 -4.2554 -1.1568 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3156 -4.0099 0.3133 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5873 -2.0203 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 48 1 0 0 0 0
2 18 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 10 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 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 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 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
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
M ISO 8 27 2 28 2 29 2 30 2 31 2 32 2 35 2 36 2
M ISO 5 39 2 40 2 45 2 46 2 47 2
4. 国际命名与标识
4.1 IUPAC Name
(E)-11,11,12,12,13,13,14,14,15,15,16,16,16-tridecadeuteriohexadec-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+/i1D3,2D2,3D2,4D2,5D2,6D2
4.3 InChlKey
SECPZKHBENQXJG-BWLIMJNUSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/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
