3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 0 0 0 0 0 0999 V2000
-3.0713 1.1551 -0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6325 -0.7756 -1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8595 -0.1299 1.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5591 0.0294 0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1537 -0.7099 0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.6321 0.4416 0.9171 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8850 -0.2845 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0780 -0.3180 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2508 0.5202 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7361 0.2933 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5934 -0.1107 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5465 -0.5384 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7839 0.6896 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 0.0780 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1115 0.0346 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 -0.2497 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0551 1.4069 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 -1.0475 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7556 -1.4238 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2445 0.6490 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 -0.8005 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3928 -1.6992 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 0.3736 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7675 1.8776 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5484 -1.1706 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8123 2.2494 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4799 -1.9526 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0160 -1.0911 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2371 3.1909 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4861 -2.1988 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2817 3.5628 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4174 -2.9808 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9942 4.0335 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4206 -3.1038 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1274 -0.3914 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1519 -1.3376 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1907 1.5338 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1872 0.6116 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6951 0.3907 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6588 1.3094 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6647 -0.1961 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6441 -1.1337 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5983 -0.6662 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5873 -1.5357 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7678 1.7049 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7203 0.7935 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 -1.5944 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4569 -2.1370 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 1.5637 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0753 -2.6159 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 1.0895 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2804 1.1883 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9587 1.2360 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6088 -0.4781 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2641 1.8950 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7079 -1.8658 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2521 -2.0386 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7904 3.5580 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2662 -2.2956 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0937 4.2186 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3672 -3.6849 -2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3597 5.0561 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1505 -3.9044 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5506 -0.8578 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 6 1 0 0 0 0
3 64 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 47 1 0 0 0 0
6 15 1 0 0 0 0
6 52 1 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 24 2 0 0 0 0
17 26 1 0 0 0 0
18 25 2 0 0 0 0
18 27 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
20 23 2 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 28 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 29 1 0 0 0 0
24 53 1 0 0 0 0
25 30 1 0 0 0 0
25 54 1 0 0 0 0
26 31 2 0 0 0 0
26 55 1 0 0 0 0
27 32 2 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
29 33 2 0 0 0 0
29 58 1 0 0 0 0
30 34 2 0 0 0 0
30 59 1 0 0 0 0
31 33 1 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-hydroxy-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]octanediamide
4.2 InChl
InChI=1S/C27H30N4O3/c32-26(15-9-1-2-10-16-27(33)30-34)29-28-21-22-17-19-25(20-18-22)31(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,17-21,34H,1-2,9-10,15-16H2,(H,29,32)(H,30,33)/b28-21+
4.3 InChlKey
KXWWYFKVBFUVIZ-SGWCAAJKSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C=NNC(=O)CCCCCCC(=O)NO
4.5 lsomeric SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)/C=N/NC(=O)CCCCCCC(=O)NO
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
