3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
1.4567 -1.0751 -1.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8916 2.7209 -1.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2477 3.2815 0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0972 -2.2212 -0.3497 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8924 -2.8712 0.9674 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5645 -1.2627 1.6179 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9468 -0.6154 0.1987 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3492 1.0895 -1.4885 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 -2.3404 -0.9286 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3861 -3.2085 -1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2348 -2.1479 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0414 -2.6816 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2621 -1.8826 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7180 -0.5684 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9098 -0.2990 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5677 -0.4110 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0419 0.4472 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3974 1.0052 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0205 -2.4963 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5517 1.7417 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 2.0207 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2554 0.4272 -1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0379 0.0375 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7481 0.9007 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4798 -0.1338 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8740 1.5605 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6078 0.5312 2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 3.4597 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3079 1.3820 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1622 3.6096 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 -2.8488 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4267 -4.2569 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7271 -3.1382 -2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3440 -2.9677 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3801 -1.1940 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2247 -1.8472 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7735 -3.4710 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1187 0.2542 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3190 1.2427 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5528 -3.2681 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9596 0.6002 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9397 -0.7985 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4328 2.2311 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9351 0.3834 3.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3608 3.9723 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4808 4.2093 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1056 2.7972 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1882 1.9060 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6801 3.5169 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4798 4.6469 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0451 2.9641 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
2 28 1 0 0 0 0
3 21 1 0 0 0 0
3 30 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 13 2 0 0 0 0
5 19 1 0 0 0 0
6 15 1 0 0 0 0
6 19 2 0 0 0 0
7 16 2 0 0 0 0
7 23 1 0 0 0 0
8 22 2 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 29 1 0 0 0 0
26 43 1 0 0 0 0
27 29 2 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline
4.2 InChl
InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1
4.3 InChlKey
UBIIFKJMNRPNMT-CQSZACIVSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(C3)OC4=NC5=CC=CC=C5N=C4)OC
4.5 lsomeric SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)N3CC[C@H](C3)OC4=NC5=CC=CC=C5N=C4)OC
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
