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
-9.5605 0.6695 -0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5332 -1.3534 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 -0.4356 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5235 0.4509 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0463 0.4092 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7911 -0.3346 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2949 -0.4722 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 0.5050 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6050 0.3187 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3539 -0.3321 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8930 -0.5009 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5986 0.5561 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1645 0.3517 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9165 -0.2275 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4506 -0.4776 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1730 0.6435 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7192 0.3603 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4681 -0.1310 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 -1.1149 0.9189 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7587 -1.0564 -0.8456 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5360 1.0745 0.9855 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5519 1.1356 -0.7738 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0499 1.1058 -0.7593 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0675 1.0123 1.0033 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7737 -1.0030 -0.8290 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8365 -0.9824 0.9261 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2759 -1.1927 0.8534 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2778 -1.0564 -0.9018 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0493 1.1259 -0.9248 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0825 1.1921 0.8344 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6387 0.8661 1.0419 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5908 1.0785 -0.7008 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3611 -0.9849 0.8701 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3734 -0.9811 -0.8944 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8533 -1.0741 -0.9851 H 1 0 0 0 0 0 0 0 0 0 0 0
6.9379 -1.2311 0.7664 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5806 1.1888 0.9014 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5713 1.2318 -0.8586 H 1 0 0 0 0 0 0 0 0 0 0 0
8.1435 1.0427 -0.8919 H 1 0 0 0 0 0 0 0 0 0 0 0
8.1753 0.9681 0.8670 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9460 -0.9033 0.8411 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9313 -0.8708 -0.9125 H 1 0 0 0 0 0 0 0 0 0 0 0
9.4650 -1.1782 0.7506 H 1 0 0 0 0 0 0 0 0 0 0 0
9.4539 -1.0823 -1.0077 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.1671 1.2837 0.8703 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.1683 1.2834 -0.9089 H 1 0 0 0 0 0 0 0 0 0 0 0
10.7586 1.0487 -0.9027 H 1 0 0 0 0 0 0 0 0 0 0 0
11.6026 -0.2843 -0.0940 H 1 0 0 0 0 0 0 0 0 0 0 0
10.7686 0.9489 0.8687 H 1 0 0 0 0 0 0 0 0 0 0 0
-10.3937 0.1519 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 50 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 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 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 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 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 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 8 27 2 28 2 29 2 30 2 31 2 32 2 33 2 34 2
M ISO 8 35 2 36 2 37 2 38 2 39 2 40 2 41 2 42 2
M ISO 7 43 2 44 2 45 2 46 2 47 2 48 2 49 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoic acid
4.2 InChl
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2
4.3 InChlKey
IPCSVZSSVZVIGE-SAQPIRCFSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCC(=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([2H])([2H])C([2H])([2H])C([2H])([2H])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
