3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-8.2341 0.9476 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7061 -2.0729 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7907 -0.0826 -0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 -0.2594 0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 0.1179 0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6759 0.8887 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3570 -1.2717 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3949 0.1201 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8580 1.2609 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5512 -0.8212 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9115 2.0494 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2620 -2.4421 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6339 0.5191 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 1.4604 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1707 -0.6218 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1943 0.7265 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3364 -0.3847 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9305 -0.8653 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3212 -1.1919 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6120 0.8531 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6412 -0.7410 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9320 1.3039 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9465 0.5069 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3215 1.2267 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6473 0.4227 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9131 -1.5048 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4188 -1.1027 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4565 2.0279 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -1.7259 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3484 1.7006 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9954 2.5929 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6109 2.7627 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7865 -2.2223 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2309 -2.7008 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7271 -3.3287 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 2.3524 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5312 -1.3646 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1497 1.7768 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0988 -2.1633 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8566 1.4883 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 1.1119 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4271 -1.3657 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1582 2.2751 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2619 1.8287 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 44 1 0 0 0 0
2 18 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 16 2 0 0 0 0
5 18 1 0 0 0 0
5 41 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 15 2 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-hydroxybenzamide
4.2 InChl
InChI=1S/C18H21N3O2/c1-3-21(4-2)16-9-5-14(6-10-16)13-19-20-18(23)15-7-11-17(22)12-8-15/h5-13,22H,3-4H2,1-2H3,(H,20,23)/b19-13+
4.3 InChlKey
WLKOCYWYAWBGKY-CPNJWEJPSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)O
4.5 lsomeric SMILES
CCN(CC)C1=CC=C(C=C1)/C=N/NC(=O)C2=CC=C(C=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
