3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
-1.6778 2.7124 -0.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1950 -1.9927 0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3380 -0.3328 0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1027 -0.2788 0.0908 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 0.1225 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1059 -0.7713 -0.3815 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9513 -0.0797 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8322 -1.6620 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2873 0.7346 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4853 1.2027 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0457 -1.1120 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7853 -2.5294 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4709 1.5692 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 1.4530 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 0.4206 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6742 -0.8618 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 0.6601 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7828 -0.3106 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3892 -0.8100 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0883 1.0264 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8184 -1.1613 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4015 1.4656 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3646 0.5353 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3100 -2.1278 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8773 -1.6022 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0203 1.3495 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2628 0.3066 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1478 2.0373 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3414 -2.1284 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1952 -3.5207 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7721 -2.6673 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3858 -2.0902 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2180 2.3500 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5492 2.0590 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8245 0.9505 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9939 -1.6863 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5619 1.6877 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4447 3.2937 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 1.0868 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3369 1.7487 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6481 -2.2154 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6642 2.5018 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4038 0.8268 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 38 1 0 0 0 0
2 19 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 17 2 0 0 0 0
5 19 1 0 0 0 0
5 39 1 0 0 0 0
6 21 1 0 0 0 0
6 23 2 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 16 2 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C17H20N4O2/c1-3-21(4-2)15-8-7-13(16(22)10-15)12-19-20-17(23)14-6-5-9-18-11-14/h5-12,22H,3-4H2,1-2H3,(H,20,23)/b19-12+
4.3 InChlKey
HEUHCTYMFLTWAX-XDHOZWIPSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC(=C(C=C1)C=NNC(=O)C2=CN=CC=C2)O
4.5 lsomeric SMILES
CCN(CC)C1=CC(=C(C=C1)/C=N/NC(=O)C2=CN=CC=C2)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
