3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
5.1466 0.5217 -1.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2984 1.1577 0.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9861 -1.6346 0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3245 0.2915 0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3082 -1.9060 0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6411 -2.1707 -0.1245 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 -1.7537 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 -0.8569 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7408 -0.9783 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3587 -0.5807 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3182 -0.6582 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2722 -1.0559 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5540 0.1370 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7065 0.0646 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1316 0.4569 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5456 0.8499 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5137 0.0592 1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5154 -1.3141 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9780 0.6594 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6966 2.2343 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0998 2.0453 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9577 2.8333 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4910 0.1543 -3.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8223 1.4438 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4094 -2.4492 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 -2.3940 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2668 -0.1582 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2001 -0.2562 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9441 -2.6472 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8613 -0.8556 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8440 -0.9613 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9038 0.2724 2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8904 0.0755 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 2.8736 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0798 2.5088 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0438 3.9160 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4366 -3.1630 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4915 -1.9011 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4450 -0.9334 -3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 0.6266 -3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1001 0.5393 -4.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1480 2.0878 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0857 0.5280 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7510 2.0055 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 12 2 0 0 0 0
4 16 1 0 0 0 0
5 12 1 0 0 0 0
5 18 2 0 0 0 0
6 18 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 17 2 0 0 0 0
11 31 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
16 20 2 0 0 0 0
17 32 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 22 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N-[2-(3,4-dimethoxyphenyl)ethyl]quinazoline-2,4-diamine
4.2 InChl
InChI=1S/C18H20N4O2/c1-23-15-8-7-12(11-16(15)24-2)9-10-20-18-21-14-6-4-3-5-13(14)17(19)22-18/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21,22)
4.3 InChlKey
KJTSWPGYBAOGGQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCNC2=NC3=CC=CC=C3C(=N2)N)OC
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
