3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 0 0 0 0 0 0999 V2000
1.8429 0.0665 -2.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3556 2.6223 -0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6574 1.2126 0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2264 0.0074 1.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6002 -0.8072 -0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1160 0.4252 -0.8702 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7478 -2.8045 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9672 1.0017 0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1258 -2.8022 0.6795 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 -0.2441 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8392 -1.2317 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8882 0.8696 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9411 -0.0949 -1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7925 -1.4626 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2868 0.4626 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0192 -0.7585 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1746 -1.4833 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0822 0.6204 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3817 -0.7909 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3019 1.2869 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9154 -3.3912 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4527 0.5802 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 0.7487 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0597 -0.1993 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8647 1.4494 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3784 -0.4483 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1834 1.2004 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9402 0.2515 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1784 3.5049 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4324 1.2665 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1796 -0.0846 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1828 0.8542 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1032 -1.1132 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1423 0.7610 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0627 -1.2063 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0823 -0.2692 -1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 -1.0448 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 0.1644 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5187 -1.5155 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2346 -2.1108 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2583 1.1955 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4816 1.7334 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5501 0.7409 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3254 -0.4396 -2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1946 1.1898 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 1.6770 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2933 -1.3278 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8828 -4.4536 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6675 -0.8020 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2855 2.1912 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9349 -1.2149 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6158 1.7487 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1892 3.3644 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2542 4.5325 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9576 3.3421 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8910 1.8018 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3586 1.8059 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6859 0.2569 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4770 1.6792 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0888 -1.8437 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1610 1.4937 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7948 -2.0084 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8301 -0.3411 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 20 1 0 0 0 0
2 29 1 0 0 0 0
3 22 1 0 0 0 0
3 30 1 0 0 0 0
4 28 1 0 0 0 0
4 31 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 14 2 0 0 0 0
7 21 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
8 46 1 0 0 0 0
9 17 1 0 0 0 0
9 21 2 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
21 48 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 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 59 1 0 0 0 0
33 35 2 0 0 0 0
33 60 1 0 0 0 0
34 36 2 0 0 0 0
34 61 1 0 0 0 0
35 36 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
4.2 InChl
InChI=1S/C27H27N5O4/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)
4.3 InChlKey
INTPTKHSGKBHHW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)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
