3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
4.3441 -0.6257 1.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2022 2.0889 0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3754 1.0576 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6442 3.3263 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7093 3.9524 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6390 0.1493 -0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4133 -0.7747 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8349 -2.1048 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7711 1.3923 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3168 -2.0132 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3504 1.9971 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 1.6151 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7179 0.3960 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0505 0.7387 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9499 2.6294 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2518 -0.9611 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2832 -0.0025 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6156 4.2040 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 -1.6259 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0318 -1.6170 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8778 -0.3690 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8910 -0.3598 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 -2.9451 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4216 -2.9362 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6550 -3.6002 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0726 -1.0887 1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0860 -1.0794 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6768 -1.4438 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6960 0.4363 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9978 -0.4812 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 -0.8320 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 -2.9651 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9289 -2.1780 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0132 1.9897 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9945 1.9970 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2815 -2.3539 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -2.5922 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1140 0.0821 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8951 5.2521 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -1.1295 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2075 -1.1136 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4194 -0.1004 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4432 -0.0839 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6185 -3.4616 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5943 -3.4460 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0096 -4.6267 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5325 -1.3727 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5564 -1.3562 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6071 -2.0042 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 38 1 0 0 0 0
4 11 1 0 0 0 0
4 18 2 0 0 0 0
5 15 2 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 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
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 24 2 0 0 0 0
20 41 1 0 0 0 0
21 26 1 0 0 0 0
21 42 1 0 0 0 0
22 27 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 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
N-[[(2S)-oxolan-2-yl]methyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C23H21N3O2/c1-3-8-16(9-4-1)19-20-22(24-14-18-12-7-13-27-18)25-15-26-23(20)28-21(19)17-10-5-2-6-11-17/h1-6,8-11,15,18H,7,12-14H2,(H,24,25,26)/t18-/m0/s1
4.3 InChlKey
XNFHHOXCDUAYSR-SFHVURJKSA-N
4.4 Canonical SMILES
C1CC(OC1)CNC2=C3C(=C(OC3=NC=N2)C4=CC=CC=C4)C5=CC=CC=C5
4.5 lsomeric SMILES
C1C[C@H](OC1)CNC2=C3C(=C(OC3=NC=N2)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
