3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-8.8794 -2.3569 -2.3713 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7886 2.7387 1.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2171 1.2046 0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1508 -2.1748 -1.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 -2.6762 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 1.9537 1.1761 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7646 2.2446 0.9439 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 -0.5189 0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4234 1.7610 -0.4176 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3140 1.3370 1.6512 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2830 2.4571 2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 0.9942 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9953 3.1336 1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9909 1.6387 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0695 0.8469 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1518 2.3403 2.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1434 2.1288 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8867 -1.0018 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9983 -1.4866 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8615 1.1874 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0397 1.3712 -1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2655 0.0311 -1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 -2.5393 1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4192 2.3558 -2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5937 -1.3653 2.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8627 -0.3275 -3.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0151 2.0042 -3.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2354 0.6630 -4.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8369 -3.4706 2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 -2.2966 3.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4320 -3.3492 3.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0738 0.3716 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2384 -3.2850 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5858 -0.4447 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4296 0.3445 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5515 -2.7120 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4535 -1.2882 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2975 -0.4990 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8093 -1.3153 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 0.5285 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8261 3.2161 2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0234 1.6410 2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8336 0.6369 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0307 0.1164 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7560 4.0304 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 3.4536 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5717 0.8922 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 2.4421 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1828 1.9820 2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2068 3.3131 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7718 2.4983 3.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4301 0.1898 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7375 1.5588 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2484 3.4066 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 -0.5657 2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0468 -1.3675 -3.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3050 2.7764 -4.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6990 0.3889 -4.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 -4.3236 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 -2.2059 4.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2185 -4.0788 4.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3335 -3.0806 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3535 -4.3667 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5450 -0.4684 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8150 0.9782 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 -3.1660 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0274 -2.8825 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6651 -1.6285 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0601 -1.9188 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3516 -0.5098 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 17 2 0 0 0 0
3 20 1 0 0 0 0
3 32 1 0 0 0 0
4 18 2 0 0 0 0
5 23 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 15 2 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 25 2 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 26 2 0 0 0 0
23 29 2 0 0 0 0
24 27 1 0 0 0 0
24 54 1 0 0 0 0
25 30 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 28 2 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 31 2 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 37 1 0 0 0 0
34 64 1 0 0 0 0
35 38 2 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 39 2 0 0 0 0
37 69 1 0 0 0 0
38 39 1 0 0 0 0
38 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
4.2 InChl
InChI=1S/C30H31ClN4O4/c1-3-38-27-11-7-6-10-26(27)35-29(32-25-9-5-4-8-24(25)30(35)37)21(2)33-16-18-34(19-17-33)28(36)20-39-23-14-12-22(31)13-15-23/h4-15,21H,3,16-20H2,1-2H3
4.3 InChlKey
BKQFRNYHFIQEKN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=CC=C1N2C(=O)C3=CC=CC=C3N=C2C(C)N4CCN(CC4)C(=O)COC5=CC=C(C=C5)Cl
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
