3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
-7.7922 -2.1269 0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7652 -2.1583 -0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8750 -0.6144 -0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8798 -0.6162 0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2343 -0.5174 0.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2107 -0.5427 -0.7207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 1.1993 -0.1762 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 1.2048 0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5851 0.5943 -0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 0.5930 0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9679 0.7708 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9817 0.7792 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5451 -0.9262 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5367 -0.9396 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2338 -0.4571 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2285 -0.4670 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0131 1.5296 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0429 1.5529 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5903 -0.1675 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5979 -0.1660 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3243 1.0604 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3509 1.0801 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5827 1.2661 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5998 1.2781 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 1.3853 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2524 0.5692 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2470 0.5615 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6684 -2.8399 1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6259 -2.8857 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3926 -1.0145 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3753 -1.0355 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8209 2.4881 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8657 2.5256 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1292 1.6617 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1684 1.6931 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4427 2.2458 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4755 2.2729 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1390 2.0225 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1291 2.0399 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3629 2.1035 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3857 2.1232 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4621 0.0407 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4796 0.0508 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1753 -2.2901 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9733 -3.1263 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0494 -3.7693 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9561 -3.1469 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1077 -2.3605 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9931 -3.8285 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 28 1 0 0 0 0
2 14 1 0 0 0 0
2 29 1 0 0 0 0
3 19 1 0 0 0 0
3 42 1 0 0 0 0
4 20 1 0 0 0 0
4 43 1 0 0 0 0
5 26 2 0 0 0 0
6 27 2 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 40 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 41 1 0 0 0 0
9 23 2 3 0 0 0
10 24 2 3 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
4.2 InChl
InChI=1S/C19H20N4O6/c1-28-16-7-12(3-5-14(16)24)10-20-22-18(26)9-19(27)23-21-11-13-4-6-15(25)17(8-13)29-2/h3-8,10-11,24-25H,9H2,1-2H3,(H,22,26)(H,23,27)
4.3 InChlKey
QLNGKSPYUIGBAP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=NNC(=O)CC(=O)NN=CC2=CC(=C(C=C2)O)OC)O
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
