3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-4.2779 -3.6707 -0.7755 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6022 -2.9100 -0.0956 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1885 0.1755 1.1203 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4330 1.1298 -0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3855 -1.0630 -0.6566 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3460 -3.4606 0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2272 1.2398 -0.7406 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7199 -2.3735 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2049 -2.5790 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8973 -3.4676 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 -2.7098 1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3700 -2.4762 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6516 0.1450 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 -1.2929 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6065 -1.6188 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8508 -0.9096 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3195 2.6115 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9541 0.4233 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 -1.5568 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 3.5768 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8903 2.9990 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1576 1.1090 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1545 -0.8711 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2578 0.4617 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 4.9297 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9811 4.3519 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 5.3172 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4697 2.4895 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8796 -1.7684 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 -2.9102 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3116 -4.3809 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8206 -3.1562 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9168 -3.7500 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0216 -2.0968 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 -0.9929 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0576 -0.3477 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7984 1.0355 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1132 0.9528 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9093 -2.5942 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3921 3.2884 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2832 2.3112 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1687 2.1419 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0087 -1.3803 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 5.6815 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 4.6551 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5712 6.3706 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4789 2.8647 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3051 2.5737 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7773 3.1131 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 15 1 0 0 0 0
3 13 2 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 35 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
21 26 2 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-yl]-3-phenylurea
4.2 InChl
InChI=1S/C21H21N3O4/c1-26-18-9-7-15(8-10-18)19-11-17(24-28-19)12-21(13-27-14-21)23-20(25)22-16-5-3-2-4-6-16/h2-11H,12-14H2,1H3,(H2,22,23,25)
4.3 InChlKey
OMABVJUQMGYGJV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=NO2)CC3(COC3)NC(=O)NC4=CC=CC=C4
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
