3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
3.4222 -1.7584 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3739 2.1348 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 2.6972 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1745 0.7631 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5140 -0.1123 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3314 0.9733 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8290 0.4123 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0419 -1.4678 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6954 1.7971 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7599 1.1405 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1267 -0.0932 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1862 -2.1283 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1891 -2.1255 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4575 1.2204 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 1.2229 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6446 -3.4457 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6477 -3.4429 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8430 1.3814 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8420 1.3841 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8754 -4.1029 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5353 1.4633 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 2.0866 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0111 -1.6306 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0164 -1.6256 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9329 1.1578 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9311 1.1622 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -3.9597 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8273 -3.9549 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3830 1.4428 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3813 1.4475 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2324 -5.1285 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6141 1.5886 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7587 2.7453 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 9 1 0 0 0 0
3 22 2 0 0 0 0
4 11 2 0 0 0 0
4 22 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 17 2 0 0 0 0
13 24 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
15 19 2 0 0 0 0
15 26 1 0 0 0 0
16 20 2 0 0 0 0
16 27 1 0 0 0 0
17 20 1 0 0 0 0
17 28 1 0 0 0 0
18 21 2 0 0 0 0
18 29 1 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-5,6-diphenylfuro[2,3-d]pyrimidine
4.2 InChl
InChI=1S/C18H11ClN2O/c19-17-15-14(12-7-3-1-4-8-12)16(13-9-5-2-6-10-13)22-18(15)21-11-20-17/h1-11H
4.3 InChlKey
DZCDERJEEHCRHG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(OC3=C2C(=NC=N3)Cl)C4=CC=CC=C4
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
