3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-0.6896 2.4736 -1.5761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 -0.3514 -1.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5202 0.8496 -0.4866 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9826 2.2349 -0.4960 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 1.9709 0.6226 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4360 1.4681 0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 2.1793 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2509 0.1157 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2515 2.9694 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1234 0.9062 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5939 0.0960 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9079 2.9886 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0865 -1.0315 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 2.4576 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4980 -2.2925 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1313 -0.8153 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9542 -3.3374 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5876 -1.8602 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9990 -3.1212 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1240 1.0377 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4661 0.4523 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0920 -0.7686 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8153 -0.2234 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4849 -1.4958 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3936 0.5828 2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0196 -0.6380 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6704 0.0376 2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9014 -2.8818 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6303 -4.0031 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3115 2.7452 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1850 2.0984 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3145 -0.8385 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 -0.1006 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 3.1822 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1549 3.9326 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 0.3305 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3242 0.9866 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4535 0.7530 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2964 -0.2810 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9670 2.9540 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 4.0461 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6938 -2.4823 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5973 0.1628 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9594 1.9692 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4984 -4.3202 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4008 -1.6918 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3546 -3.9349 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7608 1.1341 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1602 -0.9242 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5792 -1.5377 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1359 1.1080 3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0176 -1.0590 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3926 0.1391 2.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8193 -2.9719 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0322 -0.0525 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1464 -4.9712 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7135 -3.9766 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 23 1 0 0 0 0
2 55 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 44 1 0 0 0 0
6 20 2 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 25 2 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
24 28 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
28 54 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
4.2 InChl
InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
4.3 InChlKey
YQNRVGJCPCNMKT-LFVJCYFKSA-N
4.4 Canonical SMILES
C=CCC1=C(C(=CC=C1)C=NNC(=O)CN2CCN(CC2)CC3=CC=CC=C3)O
4.5 lsomeric SMILES
C=CCC1=C(C(=CC=C1)/C=N/NC(=O)CN2CCN(CC2)CC3=CC=CC=C3)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
