3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-4.1382 0.4486 -0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1355 -0.2432 0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2459 0.6374 -0.6760 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4024 0.3573 -0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8648 -1.9154 0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 0.0362 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1574 -0.7989 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9633 0.4997 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 -0.8449 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6328 0.0820 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0128 -1.2624 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2228 -1.2316 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7377 1.3035 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0825 0.0752 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5492 -2.5667 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 -0.6499 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0377 1.4044 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 -2.8526 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0808 1.7440 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2999 2.5547 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2965 3.2226 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2742 1.1839 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 -1.2388 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0190 0.4510 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6600 -1.9452 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2511 1.7729 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8094 -3.3531 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 -0.5986 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8343 1.9902 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2523 -3.8739 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3673 0.0463 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 1.9133 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4715 2.0734 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1806 3.8150 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
3 17 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
4 31 1 0 0 0 0
5 16 2 0 0 0 0
5 18 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 21 3 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-imidazol-1-ylphenyl)-N-prop-2-ynylpyrimidin-2-amine
4.2 InChl
InChI=1S/C16H13N5/c1-2-8-18-16-19-9-7-15(20-16)13-3-5-14(6-4-13)21-11-10-17-12-21/h1,3-7,9-12H,8H2,(H,18,19,20)
4.3 InChlKey
QKHQFSQJQKGFAA-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CCNC1=NC=CC(=N1)C2=CC=C(C=C2)N3C=CN=C3
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
