3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
2.1559 -1.1284 0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1549 -1.1225 -0.4818 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 0.6863 0.7910 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5107 0.6925 -0.7885 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 0.2946 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 -0.5173 1.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3296 -0.5105 -1.0410 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4624 -1.6778 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -1.6727 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6749 -0.4793 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6744 -0.4778 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3339 0.2118 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3346 0.2178 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 1.0018 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1251 1.0076 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7586 -1.1575 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8357 0.2335 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7568 -1.1542 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8311 0.2281 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1680 2.3916 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1783 2.3921 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0054 3.0898 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0028 -1.1227 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0799 0.2682 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9994 -1.1243 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0738 0.2579 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1633 -0.4100 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1580 -0.4184 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 -0.5778 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4851 -0.5651 -2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 -2.0775 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4624 -2.4998 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7443 -2.0782 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4620 -2.4906 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6452 -1.7180 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0062 0.7608 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6448 -1.7093 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0010 0.7535 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 2.9365 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0940 2.9363 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0059 4.1756 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8463 -1.6513 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2047 0.8207 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8434 -1.6515 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1970 0.8051 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1319 -0.3837 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1253 -0.3960 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 6 1 0 0 0 0
3 12 2 0 0 0 0
4 7 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
17 24 2 0 0 0 0
17 36 1 0 0 0 0
18 25 1 0 0 0 0
18 37 1 0 0 0 0
19 26 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 27 2 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
24 43 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 28 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
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-phenyl-2-[6-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4,5-dihydro-1,3-oxazole
4.2 InChl
InChI=1S/C23H19N3O2/c1-3-8-16(9-4-1)20-14-27-22(25-20)18-12-7-13-19(24-18)23-26-21(15-28-23)17-10-5-2-6-11-17/h1-13,20-21H,14-15H2/t20-,21-/m0/s1
4.3 InChlKey
HLHBIMJNCKZZQO-SFTDATJTSA-N
4.4 Canonical SMILES
C1C(N=C(O1)C2=NC(=CC=C2)C3=NC(CO3)C4=CC=CC=C4)C5=CC=CC=C5
4.5 lsomeric SMILES
C1[C@H](N=C(O1)C2=NC(=CC=C2)C3=N[C@@H](CO3)C4=CC=CC=C4)C5=CC=CC=C5
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
