3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
4.5927 0.3258 2.1874 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2698 -2.6617 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6865 -2.5853 -2.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1757 5.0495 -0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6364 0.3278 0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7960 -1.0460 -0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6560 -2.6048 0.2701 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3072 -1.8875 0.4000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8023 -0.4971 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2270 -1.4005 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6421 0.9285 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9507 -1.3020 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6582 -1.3137 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1010 1.7267 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0264 1.5153 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3466 -1.9061 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3223 -0.8850 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3598 -0.6259 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9438 3.1114 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 2.9000 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3280 3.6981 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7365 -1.8106 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7497 -0.5305 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4381 -1.1227 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7283 -1.6296 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2934 -1.3575 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4616 5.5836 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5750 1.2881 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3315 0.9117 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8279 -0.1662 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 3.7279 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6162 3.2899 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2731 -2.2726 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0065 -2.8579 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2068 -2.5088 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9056 -0.7708 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8320 -0.4738 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1149 -2.2052 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3728 -1.1869 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3316 -2.9228 -2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0897 -1.5153 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1201 5.3846 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4967 5.2359 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4989 6.6709 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 16 1 0 0 0 0
3 40 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 17 2 0 0 0 0
6 24 1 0 0 0 0
6 41 1 0 0 0 0
7 12 2 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
8 34 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
14 19 1 0 0 0 0
14 28 1 0 0 0 0
15 20 2 0 0 0 0
15 29 1 0 0 0 0
16 22 2 0 0 0 0
18 23 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
22 24 1 0 0 0 0
22 33 1 0 0 0 0
23 24 2 0 0 0 0
25 26 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)
4.3 InChlKey
JXPCDMPJCKNLBY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)OC)C3=CC(=C(C=C3O)O)Cl
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
