3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
2.2057 -1.2517 -0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2013 -1.2492 0.1655 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5896 0.5653 -0.2819 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5882 0.5662 0.2807 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0029 0.1710 0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4169 -0.6423 -0.4394 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4142 -0.6421 0.4392 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6787 -0.5291 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6735 -0.5332 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5154 -1.7816 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5096 -1.7813 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4863 -1.8232 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5234 0.6564 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4873 -1.8276 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5293 0.6531 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3871 0.0909 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 0.0932 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1503 0.8792 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 0.8831 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1945 2.2690 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2034 2.2677 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0050 2.9664 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 -0.7475 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6688 -0.7443 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4109 -0.3514 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4008 -0.3582 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6345 -2.6640 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 -2.0767 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6295 -2.6619 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6357 -2.0799 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7454 -2.0752 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4209 -1.7246 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9408 -2.6690 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8080 0.5567 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4438 0.7280 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9872 1.6035 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7561 -2.0749 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4159 -1.7284 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9383 -2.6753 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8229 0.5548 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4439 0.7194 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9940 1.6009 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1293 2.8148 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1393 2.8111 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 4.0522 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 6 1 0 0 0 0
3 16 2 0 0 0 0
4 7 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-propan-2-yl-2-[6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4,5-dihydro-1,3-oxazole
4.2 InChl
InChI=1S/C17H23N3O2/c1-10(2)14-8-21-16(19-14)12-6-5-7-13(18-12)17-20-15(9-22-17)11(3)4/h5-7,10-11,14-15H,8-9H2,1-4H3/t14-,15-/m1/s1
4.3 InChlKey
CSGQGLBCAHGJDR-HUUCEWRRSA-N
4.4 Canonical SMILES
CC(C)C1COC(=N1)C2=NC(=CC=C2)C3=NC(CO3)C(C)C
4.5 lsomeric SMILES
CC(C)[C@H]1COC(=N1)C2=NC(=CC=C2)C3=N[C@H](CO3)C(C)C
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
