3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-2.7437 0.3149 -1.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0284 -1.2283 -0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 -0.5484 1.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7025 0.3703 -2.5862 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8610 -0.1578 -0.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4612 -0.3224 0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6213 1.4657 1.7229 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 0.1224 1.2223 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0299 0.0469 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 2.4152 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8534 2.0395 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0675 0.5979 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8050 -1.7318 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 0.2441 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 -0.2197 1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 3.7794 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3904 3.0118 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0773 -2.1373 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 -0.2894 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5168 0.1741 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8449 -2.6714 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6015 -0.0926 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5894 4.7488 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2520 4.3646 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3928 -3.4957 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1604 -4.0298 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4344 -4.4420 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 -0.7317 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0966 0.5739 2.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 -0.7815 -3.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5615 -1.3897 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 -0.5264 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1255 1.7747 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4103 0.4561 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9553 -0.3732 2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5372 4.0985 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9273 2.7364 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1628 -2.4133 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4864 5.8018 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6691 5.1173 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3829 -3.8243 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4137 -4.7675 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6797 -5.4998 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5087 0.0502 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2812 -0.3001 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5091 -1.5334 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3986 1.1253 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5062 1.2361 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9197 0.2056 2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 -1.5030 -3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8128 -0.4631 -4.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6538 -1.2491 -3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8822 -2.2450 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2221 -1.3382 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1832 -1.5378 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 18 1 0 0 0 0
2 28 1 0 0 0 0
3 19 1 0 0 0 0
3 29 1 0 0 0 0
4 20 1 0 0 0 0
4 30 1 0 0 0 0
5 22 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
13 18 1 0 0 0 0
13 21 2 0 0 0 0
14 20 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 23 1 0 0 0 0
16 36 1 0 0 0 0
17 24 1 0 0 0 0
17 37 1 0 0 0 0
18 25 2 0 0 0 0
19 22 1 0 0 0 0
20 22 2 0 0 0 0
21 26 1 0 0 0 0
21 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 1 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(2-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
4.2 InChl
InChI=1S/C24H24N2O5/c1-28-19-12-8-7-11-18(19)26-23(25-17-10-6-5-9-16(17)24(26)27)15-13-20(29-2)22(31-4)21(14-15)30-3/h5-14,23,25H,1-4H3/t23-/m0/s1
4.3 InChlKey
VOQFSAABMCFTSE-QHCPKHFHSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1N2[C@H](NC3=CC=CC=C3C2=O)C4=CC(=C(C(=C4)OC)OC)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
