3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 0 0 0 0 0 0999 V2000
-6.6739 1.5929 0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5156 -1.4277 0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -5.4653 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5171 -3.0958 -2.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 3.0448 -0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9731 2.4132 -0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2629 -0.2594 0.2059 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2008 2.3241 0.2851 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 3.3900 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5021 1.2011 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 2.9902 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1750 2.7616 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6379 0.6244 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5873 2.2705 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8279 0.9360 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0714 0.2498 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 2.4941 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1103 1.3795 -1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7209 -3.5605 1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6018 -3.4426 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2123 -1.1116 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3228 -2.2344 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 1.8267 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0971 0.7123 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2725 -2.3593 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3788 0.7292 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 -4.4011 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4988 -3.1929 -1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 -3.7119 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7087 -2.3828 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6246 -4.2762 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8271 2.0921 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8010 3.6363 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6023 4.2526 1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4486 3.7198 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6786 4.2714 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 0.4333 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8777 1.4322 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1433 3.0316 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 4.0363 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8396 2.5017 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0057 3.4679 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0729 -0.2432 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2845 0.2911 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2190 3.1839 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6691 1.1968 -2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3092 -4.4623 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9002 2.0072 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4539 0.0281 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1409 -1.6128 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6936 -2.8164 3.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 -4.5601 3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0586 -3.8903 3.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2437 -1.4323 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5636 -2.5454 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0933 -2.2756 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7612 -5.0238 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8133 1.5213 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9937 -6.0215 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4749 -3.8503 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8676 3.5250 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3543 4.2754 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0364 3.6190 2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0820 5.2349 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5394 4.3803 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 21 1 0 0 0 0
3 27 1 0 0 0 0
3 59 1 0 0 0 0
4 28 1 0 0 0 0
4 60 1 0 0 0 0
5 32 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 26 2 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 58 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 23 2 0 0 0 0
15 24 1 0 0 0 0
16 21 2 0 0 0 0
16 26 1 0 0 0 0
17 23 1 0 0 0 0
17 45 1 0 0 0 0
18 24 2 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 47 1 0 0 0 0
20 25 1 0 0 0 0
20 27 2 0 0 0 0
21 22 1 0 0 0 0
22 25 2 0 0 0 0
22 28 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 32 1 0 0 0 0
27 31 1 0 0 0 0
28 31 2 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
33 34 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
4.3 InChlKey
NDAZATDQFDPQBD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)CN3CCOCC3)C4=CC(=C(C=C4O)O)C(C)C
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
