3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 0 0 0 0 0 0999 V2000
5.8142 0.7359 -0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3239 1.6633 1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 0.1855 1.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 -2.7310 1.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 -4.6905 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 -0.3285 0.3820 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6483 -1.3592 -0.4863 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 0.3089 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7414 0.2866 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3242 -0.3694 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6816 1.0271 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1329 1.0616 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 0.5094 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0479 0.6823 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2783 1.6613 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 1.4605 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0578 1.8565 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1017 1.8822 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7252 0.7230 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4996 1.4622 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 -2.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1981 -3.5129 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2562 -0.1833 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9838 1.3477 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0756 -0.7510 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7831 0.7553 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6157 -1.4122 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3592 0.1419 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6438 0.5535 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3250 2.0567 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5113 0.0360 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1700 1.4975 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2343 0.4363 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7667 -0.4301 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8540 2.6058 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3623 1.7688 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8713 -1.2097 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7316 2.8988 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0747 1.4300 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0792 1.8454 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 2.4579 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6116 0.8025 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1770 2.3156 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7488 -3.7669 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 -3.0694 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9276 -5.2916 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 14 2 0 0 0 0
3 19 2 0 0 0 0
4 21 2 0 0 0 0
5 22 1 0 0 0 0
5 46 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 21 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-hexyl-N'-(2-hydroxyacetyl)-3-(5-oxo-2H-furan-4-yl)propanehydrazide
4.2 InChl
InChI=1S/C15H24N2O5/c1-2-3-4-5-9-17(16-13(19)11-18)14(20)7-6-12-8-10-22-15(12)21/h8,18H,2-7,9-11H2,1H3,(H,16,19)
4.3 InChlKey
KMBSJQMJCFPLBD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCN(C(=O)CCC1=CCOC1=O)NC(=O)CO
4.5 lsomeric SMILES
-
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
