3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 87 0 0 0 0 0 0 0999 V2000
-12.2481 0.6641 0.4404 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3119 1.5878 -1.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4685 1.5498 -0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6557 -1.7050 2.7879 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4899 -1.5113 -1.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9374 3.3933 -0.9656 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9850 -1.6457 0.2721 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3577 -0.2848 -0.5799 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4646 -1.6480 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 -3.5003 -0.4251 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1368 5.0850 -0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5782 6.8902 -1.5147 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1912 -1.6560 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8930 -0.3857 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4519 -1.4796 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1257 -0.1901 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2116 -1.8450 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 -2.3789 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3730 0.6521 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 -0.4728 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6082 0.4866 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4212 -2.0659 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -4.0035 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1090 -3.3276 -1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 -0.5332 2.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9899 0.7370 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9883 -3.8461 -2.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6446 -5.2116 -2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2918 1.8863 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1648 0.6162 2.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 1.8258 2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6879 -5.0500 -3.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 -5.7333 -2.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7335 -2.1991 3.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 3.1479 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8206 1.3423 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4671 4.1941 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 -2.2750 5.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1654 -3.5567 3.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2799 0.4703 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7307 2.0039 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1805 4.7426 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6491 0.2597 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0998 1.7934 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8096 6.3831 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5591 0.9213 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4350 5.8726 -1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2701 -2.6105 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1415 -0.8582 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7967 0.4682 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0123 -0.3858 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 -2.3362 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3245 -1.4476 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0651 0.7768 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 -0.9660 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4480 -0.9312 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0399 -2.6328 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 0.5497 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0494 -0.4868 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9128 0.7844 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9083 -3.3309 -2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7318 -5.7532 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2233 0.5930 3.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5975 2.7086 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3673 -5.4557 -4.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2825 -6.6711 -3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6076 -1.5362 3.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2950 3.7133 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9144 4.8564 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 -2.9296 5.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0950 -2.6551 5.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 -1.2902 5.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 -4.2655 3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9896 -3.9732 3.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4875 -3.4727 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6039 -0.0448 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3782 2.6841 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6339 3.7615 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9933 -0.4183 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7974 2.3160 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0083 6.9022 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1914 6.0051 -2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 46 1 0 0 0 0
2 19 2 0 0 0 0
3 21 1 0 0 0 0
3 36 1 0 0 0 0
4 25 1 0 0 0 0
4 34 1 0 0 0 0
5 22 2 0 0 0 0
6 35 2 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 16 1 0 0 0 0
8 19 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
10 18 2 0 0 0 0
10 23 1 0 0 0 0
11 37 1 0 0 0 0
11 42 1 0 0 0 0
11 45 1 0 0 0 0
12 45 2 0 0 0 0
12 47 1 0 0 0 0
13 15 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 16 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 18 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
19 21 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
23 24 1 0 0 0 0
23 28 2 0 0 0 0
24 27 2 0 0 0 0
25 30 1 0 0 0 0
26 29 2 0 0 0 0
26 60 1 0 0 0 0
27 32 1 0 0 0 0
27 61 1 0 0 0 0
28 33 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 35 1 0 0 0 0
30 31 2 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
32 33 2 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
34 38 1 0 0 0 0
34 39 1 0 0 0 0
34 67 1 0 0 0 0
35 37 1 0 0 0 0
36 40 2 0 0 0 0
36 41 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
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
40 43 1 0 0 0 0
40 76 1 0 0 0 0
41 44 2 0 0 0 0
41 77 1 0 0 0 0
42 47 2 0 0 0 0
42 78 1 0 0 0 0
43 46 2 0 0 0 0
43 79 1 0 0 0 0
44 46 1 0 0 0 0
44 80 1 0 0 0 0
45 81 1 0 0 0 0
47 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-imidazol-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
4.2 InChl
InChI=1S/C35H35ClN6O5/c1-24(2)47-32-12-7-25(31(43)20-40-14-13-37-23-40)19-30(32)42-33(38-29-6-4-3-5-28(29)35(42)45)21-39-15-17-41(18-16-39)34(44)22-46-27-10-8-26(36)9-11-27/h3-14,19,23-24H,15-18,20-22H2,1-2H3
4.3 InChlKey
PSPXJPWGVFNGQI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC1=C(C=C(C=C1)C(=O)CN2C=CN=C2)N3C(=NC4=CC=CC=C4C3=O)CN5CCN(CC5)C(=O)COC6=CC=C(C=C6)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
