3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-2.1482 -2.7838 1.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7427 -2.1313 0.2829 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5669 1.4283 0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0140 2.9026 -0.7147 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2635 0.4499 -0.4817 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3197 2.2428 -0.9505 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 1.5502 1.0767 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8123 3.1007 1.7640 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3440 -1.2195 -1.1182 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7211 0.6788 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 1.6713 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0279 1.0223 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4277 -0.6004 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 -1.5476 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 0.0550 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7368 -1.2193 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3241 2.0772 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4418 0.5654 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2971 3.1164 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5592 -0.2842 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7616 -0.1201 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7911 -3.0359 1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9829 -2.9748 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8109 -0.9707 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3869 -2.0280 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6282 -1.9454 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4202 -0.8193 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0430 0.2945 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5387 4.0978 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3720 3.5882 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1411 3.4329 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9115 0.6382 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1219 -2.9688 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4690 -2.3986 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7413 -4.0697 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2687 -2.3785 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0962 -3.5744 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8069 -3.6495 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7694 -0.8744 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1930 -2.7712 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4320 -2.6193 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 11 2 0 0 0 0
4 19 1 0 0 0 0
5 18 2 0 0 0 0
6 12 1 0 0 0 0
6 19 2 0 0 0 0
7 17 2 0 0 0 0
7 18 1 0 0 0 0
8 17 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 20 1 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
12 15 2 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
18 20 1 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
21 24 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine
4.2 InChl
InChI=1S/C17H15N7O2/c1-25-13-7-10-12(8-14(13)26-2)20-9-21-16(10)24-17(18)22-15(23-24)11-5-3-4-6-19-11/h3-9H,1-2H3,(H2,18,22,23)
4.3 InChlKey
ILBRKJBKDGCSCB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)N3C(=NC(=N3)C4=CC=CC=N4)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
