3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-3.2241 -0.8289 2.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6069 -1.5851 -1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -0.2436 -1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9436 -4.3619 0.9723 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3479 -3.5645 -0.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 4.3070 1.9875 O 0 5 0 0 0 0 0 0 0 0 0 0
5.0905 5.1021 -0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7621 1.9097 -0.8901 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2538 -0.4383 0.4253 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8946 -1.1718 -0.7992 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6906 4.2194 0.7496 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.5281 -0.0130 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6747 -0.3914 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5408 1.4945 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7026 0.4838 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6069 2.3069 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8412 2.7292 -2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 -0.8150 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9458 -1.2006 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 -1.6200 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0756 -1.8490 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4295 -2.2895 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3523 -1.4693 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8233 -3.5381 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6691 -1.8978 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1401 -3.9666 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0630 -3.1464 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6639 0.8599 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8817 0.9791 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1175 1.8539 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5533 2.0922 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 2.9671 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 3.0862 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6753 -0.5339 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6276 -0.2775 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5978 -1.4459 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6548 1.7948 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4146 1.7414 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5922 0.2101 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8307 0.2690 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6708 2.1898 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6916 3.3671 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 -0.4123 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9370 3.7894 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7305 2.4683 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9598 2.6088 -2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4800 -1.7380 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3952 -1.2725 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4494 -4.9396 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4017 -5.1795 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 0.2291 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9504 1.7654 -2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7018 2.1535 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 3.7216 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4445 -4.4491 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 24 1 0 0 0 0
4 50 1 0 0 0 0
5 27 1 0 0 0 0
5 55 1 0 0 0 0
6 11 1 0 0 0 0
7 11 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 43 1 0 0 0 0
10 19 2 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 49 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
M CHG 2 6 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C22H22N4O7/c1-25-8-6-13(7-9-25)23-22(29)17-12-20(33-24-17)21-18(28)10-15(27)11-19(21)32-16-4-2-14(3-5-16)26(30)31/h2-5,10-13,27-28H,6-9H2,1H3,(H,23,29)
4.3 InChlKey
YLQODGGPIHWTHR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)NC(=O)C2=NOC(=C2)C3=C(C=C(C=C3OC4=CC=C(C=C4)[N+](=O)[O-])O)O
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
