3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-0.2421 -3.7542 0.5342 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 3.2658 -0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1806 0.9649 -0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1322 2.2189 -0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6374 0.9268 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4583 -0.2552 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0648 -0.2065 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 1.1293 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0272 1.2774 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2765 1.7065 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5087 2.2019 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7931 1.5573 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0923 1.5014 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2724 1.6725 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0933 -1.5058 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3193 -1.3798 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7562 1.2620 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6682 1.4316 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1434 1.4022 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0555 1.5720 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9650 -2.6132 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3495 -2.6768 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 2.9695 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0093 0.4677 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0843 -3.7645 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4865 -5.1273 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8183 -6.2445 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0488 -0.0767 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5913 1.8156 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5908 0.9957 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9068 2.5741 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1712 1.3548 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8823 1.3058 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3568 1.5116 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1187 2.7541 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1614 -1.6601 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7573 -1.3155 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2589 1.1415 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 1.4442 2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6978 1.3876 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5454 1.6914 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8589 -3.6359 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2668 3.8639 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8427 3.0986 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5627 2.9200 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8187 0.3189 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0914 0.5712 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6901 -0.4383 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1591 -3.1562 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7690 -3.3631 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 -7.2356 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
4 8 2 0 0 0 0
4 11 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 28 1 0 0 0 0
6 7 2 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 29 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 22 2 0 0 0 0
15 36 1 0 0 0 0
16 21 2 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 3 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-propan-2-yl-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
4.2 InChl
InChI=1S/C23H24N2O2/c1-6-13-27-19-11-12-21-20(14-19)22(24-23(26)25(21)16(4)5)18-9-7-17(8-10-18)15(2)3/h1,7-12,14-16H,13H2,2-5H3
4.3 InChlKey
RXVZJHDMMKTKDR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C2=NC(=O)N(C3=C2C=C(C=C3)OCC#C)C(C)C
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
