3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-0.4384 1.3080 1.0119 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 2.8287 0.0648 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1836 2.0641 -0.8425 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 -4.3194 0.7766 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8384 1.5525 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5259 2.2291 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2209 0.4211 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8058 1.5497 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6577 0.4807 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8720 0.7976 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3425 -0.8472 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0066 0.6734 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7888 -0.8768 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7507 -0.2460 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 -1.8704 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 -1.5692 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3602 -0.3723 -1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1423 -1.9226 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2740 3.0108 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9281 -1.6703 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 -3.2217 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7735 1.1733 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 2.2992 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 2.6371 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3385 3.0716 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 0.6352 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 -1.1034 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3477 1.6808 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1822 -1.0901 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7008 -0.0367 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1611 -2.3518 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9715 -0.1759 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8064 -2.9334 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5310 4.0290 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2033 -2.4846 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
1 26 1 0 0 0 0
2 8 2 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 19 2 0 0 0 0
4 21 3 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 18 2 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2-phenylethylamino)quinazoline-6-carbonitrile
4.2 InChl
InChI=1S/C17H14N4/c18-11-14-6-7-16-15(10-14)17(21-12-20-16)19-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9H2,(H,19,20,21)
4.3 InChlKey
XBJCNHGQFJFCOY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCNC2=NC=NC3=C2C=C(C=C3)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
