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
3.5448 0.7600 2.7827 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.6348 -1.0853 -1.8768 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 3.6791 -0.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3237 -3.2184 -2.8879 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3195 2.4864 1.3623 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 -0.1808 -0.1172 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4903 -3.0564 -1.5060 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9828 -0.0261 0.5889 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0605 1.8218 -0.5203 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8780 1.0063 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0503 0.3148 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7177 2.4494 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1881 -1.1405 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5743 3.1498 1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3311 -1.8671 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1746 -1.9312 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 2.8108 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 2.0141 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5572 -1.1960 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0274 0.5756 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 0.0237 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 0.7248 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 2.5160 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7278 -0.8642 2.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 -2.5178 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5099 -0.2051 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6699 0.4476 -2.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0539 -1.8542 3.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0388 -3.5080 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3977 -0.0098 -2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5574 0.6428 -3.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2095 -3.1763 2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9213 0.4141 -3.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0398 0.9925 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9621 0.4371 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9802 0.8566 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8858 0.3574 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5363 2.4595 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6463 3.0043 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2479 -1.6716 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3610 -1.1713 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 3.1606 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 4.1887 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2838 -1.3674 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4191 -2.8841 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0432 1.7808 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2082 -3.8293 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9687 0.2103 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9455 3.5204 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5740 -2.7966 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9203 -0.5138 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6116 0.5940 -2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1903 -1.6125 4.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1577 -4.5376 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4602 -0.1833 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1859 0.9633 -4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4629 -3.9474 3.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6122 0.5650 -4.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4377 -2.8341 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 7 1 0 0 0 0
4 59 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
5 46 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 16 1 0 0 0 0
7 47 1 0 0 0 0
8 20 2 0 0 0 0
8 22 1 0 0 0 0
9 20 1 0 0 0 0
9 23 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 18 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
25 50 1 0 0 0 0
26 30 1 0 0 0 0
26 51 1 0 0 0 0
27 31 2 0 0 0 0
27 52 1 0 0 0 0
28 32 1 0 0 0 0
28 53 1 0 0 0 0
29 32 2 0 0 0 0
29 54 1 0 0 0 0
30 33 2 0 0 0 0
30 55 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31)
4.3 InChlKey
VLIUIBXPEDFJRF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2Cl)C3=NC=C(C=N3)C(=O)NCCCCCCC(=O)NO
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
