3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-1.1802 3.5827 -0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8203 1.6162 0.0909 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 -2.7242 -0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 1.2297 0.5351 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 -0.9939 0.4942 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6877 -0.9583 2.1861 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0060 1.9379 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 2.6736 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9011 0.7379 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7405 -0.6340 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3568 2.4775 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4949 3.1730 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 -1.5084 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 -1.4204 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 -2.7894 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7117 -1.2324 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1383 0.3453 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 -1.2303 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1363 -0.9664 -1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 -0.9622 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4814 -0.6979 -2.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4021 -0.6960 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9213 -0.9600 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1570 1.0568 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5147 2.6962 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 3.4984 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3872 2.3012 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9545 1.7143 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9291 2.8277 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4302 4.0375 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0818 2.4013 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7163 -3.7443 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1468 -3.5154 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 0.7714 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3025 -1.4371 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4314 -0.9618 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8115 -0.4893 -3.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4471 -0.4844 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 33 1 0 0 0 0
4 9 2 0 0 0 0
4 17 1 0 0 0 0
5 14 1 0 0 0 0
5 17 2 0 0 0 0
6 23 3 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
4.2 InChl
InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
4.3 InChlKey
BHTWDJBVZQBRKP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC=NC3=C2C(=CN3)C4=CC=CC(=C4)C#N
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
