3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
-2.2525 1.4365 0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3267 -0.0170 -1.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3996 -1.0587 1.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2168 -0.6675 -0.1728 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1864 -0.3582 1.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 -0.2604 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8926 0.6908 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3740 0.4837 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2231 -0.0579 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8308 -0.4487 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 0.8619 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 0.2428 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7464 0.1212 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6026 -0.4126 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 -1.4515 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0503 0.8775 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8867 -1.2002 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4160 1.1287 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3343 0.0897 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 -0.7424 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7658 -1.0551 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 1.4764 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 1.1848 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3029 1.2718 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3474 0.9867 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2858 -0.5453 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2613 -0.8609 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 -0.9078 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7457 -1.2556 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4267 1.6491 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3719 1.3666 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9749 -1.6329 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1856 -2.4615 -0.4156 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4026 1.7329 0.3740 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7866 -0.1597 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6018 -2.0090 -0.1819 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7662 2.1329 0.5964 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.3977 0.2853 0.3243 H 1 0 0 0 0 0 0 0 0 0 0 0
8.0698 -1.9715 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 5 1 0 0 0 0
3 39 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 13 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
M ISO 5 33 2 34 2 36 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
N'-hydroxy-N-(2,3,4,5,6-pentadeuteriophenyl)octanediamide
4.2 InChl
InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/i3D,4D,5D,8D,9D
4.3 InChlKey
WAEXFXRVDQXREF-YQYLVRRTSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])NC(=O)CCCCCCC(=O)NO)[2H])[2H]
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
