3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
1.6880 -0.8010 1.9068 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2158 -1.1428 -0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9946 -3.4199 -0.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2859 2.6573 -1.4927 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9440 0.9193 -0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1151 -2.0701 -0.4222 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7249 -1.5487 -0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 1.2424 0.8476 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5458 -0.1598 -0.6239 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8003 -2.1925 0.6448 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9049 -2.8300 1.4819 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5975 -0.7053 -0.4799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1392 -0.6284 -0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1375 -3.1561 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1319 -2.7507 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 -0.1176 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 2.0483 2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0877 -1.2899 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4878 -2.3028 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 3.5016 1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 1.9733 2.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4334 1.5147 2.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8592 0.0965 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7085 -0.7731 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1109 -1.9057 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6313 -1.2935 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4210 1.2409 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0802 -0.4950 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7841 1.5245 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6148 0.6559 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2680 0.0649 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4336 0.7311 -2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6940 0.6618 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0254 1.9940 -2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2857 1.9246 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4512 2.5907 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7576 2.5560 -2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3450 1.6852 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1983 -0.1335 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 -0.8881 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 0.4100 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6048 -4.0248 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9013 -3.4403 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0665 -2.5849 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8209 -3.6019 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0760 1.7055 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 4.1450 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 3.9061 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3816 3.5787 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7899 0.9754 3.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0784 2.2561 2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 2.6573 3.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6577 2.1632 3.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3288 1.4777 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2735 0.5090 3.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0355 -1.8824 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8448 -1.8318 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7852 1.9332 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7543 -1.1606 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4181 -3.6476 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6550 -2.4726 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1035 0.2776 -2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5685 0.1537 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1536 2.5130 -3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6160 2.3899 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9113 3.5743 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1307 3.5369 -3.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5769 1.8332 -2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9435 2.2652 -3.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0892 1.1607 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8733 2.6728 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4299 1.8151 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 19 2 0 0 0 0
4 29 1 0 0 0 0
4 37 1 0 0 0 0
5 30 1 0 0 0 0
5 38 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 46 1 0 0 0 0
9 18 2 0 0 0 0
9 23 1 0 0 0 0
10 18 1 0 0 0 0
10 25 2 0 0 0 0
11 25 1 0 0 0 0
11 60 1 0 0 0 0
11 61 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
26 31 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 29 1 0 0 0 0
27 58 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 30 2 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl (2S)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate
4.2 InChl
InChI=1S/C27H34N6O5/c1-27(2,3)31-24(34)20-15-32(11-12-33(20)26(35)38-16-17-9-7-6-8-10-17)25-29-19-14-22(37-5)21(36-4)13-18(19)23(28)30-25/h6-10,13-14,20H,11-12,15-16H2,1-5H3,(H,31,34)(H2,28,29,30)/t20-/m0/s1
4.3 InChlKey
CGWOIDCAGBKOQL-FQEVSTJZSA-N
4.4 Canonical SMILES
CC(C)(C)NC(=O)C1CN(CCN1C(=O)OCC2=CC=CC=C2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC
4.5 lsomeric SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C(=O)OCC2=CC=CC=C2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)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
