3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
8.2473 -1.6860 -0.0083 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.4545 -4.8115 -1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4346 3.7778 0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0639 0.3515 2.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0968 -2.4630 0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 1.8158 0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 3.9808 -0.4531 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8839 1.5578 -0.2474 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 1.1646 -0.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8661 -1.7352 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9759 -2.9664 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3583 -3.5764 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1294 -0.3028 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1534 -3.7327 -1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5733 -4.3274 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8397 0.4713 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1466 2.7488 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8261 2.3504 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 3.2759 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1869 4.5535 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5359 4.8533 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4594 -0.0971 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5685 2.9100 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -0.4869 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4361 -1.2008 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6395 -0.2456 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5112 -1.0988 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8807 -1.7680 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9828 -0.6161 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8546 -1.4690 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5904 -1.2277 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8089 -2.2405 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2990 -1.6687 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4885 -2.1454 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7396 -3.6344 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0536 -4.2656 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 -3.2010 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7626 -0.2933 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7060 0.2162 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8143 -4.1601 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 -3.0791 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8050 -3.6934 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0688 -5.1917 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2567 -0.0466 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2546 0.4923 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 2.1146 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 1.3660 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 5.3040 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8641 5.8354 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9253 -2.0191 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6367 -0.8568 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1830 0.8569 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 -1.2850 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1920 -2.5919 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6842 -2.1453 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3390 -1.0010 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5566 -0.4281 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3154 -1.9430 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7259 0.4351 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 23 2 0 0 0 0
4 26 1 0 0 0 0
4 59 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 46 1 0 0 0 0
7 17 2 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 52 1 0 0 0 0
9 22 2 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 29 1 0 0 0 0
27 30 2 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(E)-1-(4-chloro-2-hydroxyphenyl)propylideneamino]-2-(3-morpholin-4-ylpropylamino)pyridine-4-carboxamide
4.2 InChl
InChI=1S/C22H28ClN5O3/c1-2-19(18-5-4-17(23)15-20(18)29)26-27-22(30)16-6-8-25-21(14-16)24-7-3-9-28-10-12-31-13-11-28/h4-6,8,14-15,29H,2-3,7,9-13H2,1H3,(H,24,25)(H,27,30)/b26-19+
4.3 InChlKey
FXXCNYVQIONABS-LGUFXXKBSA-N
4.4 Canonical SMILES
CCC(=NNC(=O)C1=CC(=NC=C1)NCCCN2CCOCC2)C3=C(C=C(C=C3)Cl)O
4.5 lsomeric SMILES
CC/C(=N\NC(=O)C1=CC(=NC=C1)NCCCN2CCOCC2)/C3=C(C=C(C=C3)Cl)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
