3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-2.4531 -2.0072 -0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 -1.4956 -1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1506 -0.3863 -1.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1287 -1.2436 0.6221 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0728 -2.2969 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1482 -3.7158 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1640 -2.4802 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 -4.5974 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0283 -3.9798 1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2398 -1.4924 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2308 -1.6470 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 0.0186 -1.2089 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1669 -0.6406 -0.2369 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3730 -1.1905 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7718 -1.0360 -1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8894 1.2929 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2788 0.8549 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8838 2.1447 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4962 1.5010 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2011 1.6144 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1642 1.5860 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1900 3.3182 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5991 2.8782 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5072 2.7878 1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2670 2.9632 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5016 3.6397 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 3.6094 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8448 -4.0704 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 -3.7910 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1372 -2.1506 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5794 -1.9358 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7526 -4.5479 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 -5.6450 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 -4.2977 2.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0309 -4.2562 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7151 0.1967 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1315 -1.0977 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2222 -0.9399 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7405 -1.7634 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 -0.2132 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3847 -1.8649 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4284 1.9038 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3710 0.9424 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4301 0.9685 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1993 1.1175 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9647 3.9813 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5468 3.3815 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9730 3.0372 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3983 3.5330 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7404 4.5531 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5641 4.6819 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 10 2 0 0 0 0
3 12 1 0 0 0 0
4 11 2 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 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
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 44 1 0 0 0 0
21 25 2 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-phenyl-2-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]-4,5-dihydro-1,3-oxazole
4.2 InChl
InChI=1S/C23H24N2O2/c1-3-9-17(10-4-1)19-15-26-21(24-19)23(13-7-8-14-23)22-25-20(16-27-22)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20-/m0/s1
4.3 InChlKey
HLPYVXKTMXQMID-PMACEKPBSA-N
4.4 Canonical SMILES
C1CCC(C1)(C2=NC(CO2)C3=CC=CC=C3)C4=NC(CO4)C5=CC=CC=C5
4.5 lsomeric SMILES
C1CCC(C1)(C2=N[C@@H](CO2)C3=CC=CC=C3)C4=N[C@@H](CO4)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
