3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 92 0 0 0 0 0 0 0999 V2000
11.5431 -1.6655 -0.9094 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5830 -0.4866 -2.6902 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0606 0.6651 1.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1184 0.3366 0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2116 -0.4180 1.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 -1.5240 -0.3916 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 -0.8198 0.4825 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 4.7379 0.5312 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2998 -0.8299 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3105 6.0775 1.7068 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2873 -2.9813 0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 -0.3795 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2074 -1.6840 -1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 -0.5650 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4997 -1.8898 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1772 -1.3580 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 -1.7619 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9844 3.9983 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0595 6.1332 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2833 4.0900 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3824 4.6845 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6863 6.8067 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3615 2.8767 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8929 -0.1525 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3685 0.4723 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2946 1.6064 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2973 -1.1517 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5090 0.6087 -1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 3.0130 -1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2481 -2.5300 1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2587 -3.3936 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0376 -0.4681 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5757 1.8790 -2.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1917 -2.9669 2.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2220 -4.7075 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7669 -0.6361 -3.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1434 -4.2780 2.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1599 -5.1485 2.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3988 -0.6193 -4.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4674 -1.9273 -3.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3873 -0.1322 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6169 -0.9491 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4430 0.2098 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9018 -1.4242 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7280 -0.2652 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9574 -1.0823 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5770 -0.2743 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 0.5553 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3115 -0.8046 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0606 -2.5574 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7002 0.3199 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4323 -1.4250 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 -2.8332 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3392 -1.9614 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2240 -0.3534 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 -2.0627 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3029 3.9137 2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8574 2.9812 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 6.6938 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 6.1893 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0633 4.7789 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5655 3.8585 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0861 4.1444 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7827 4.6391 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3513 6.8907 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 7.8263 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2226 6.5188 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1723 1.5039 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5525 3.9972 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7534 -0.2138 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2624 -1.5364 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6737 2.0067 -3.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9692 -2.3050 2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4566 -5.3967 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4732 0.1844 -3.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8736 -4.6208 3.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 -6.1700 2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9017 0.3177 -5.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2846 -0.7361 -5.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6943 -1.4252 -5.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3804 -2.0815 -3.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7307 -1.9095 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 -2.7897 -3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8257 -1.2180 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2696 0.8458 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0674 -2.0555 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5410 0.0097 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 46 1 0 0 0 0
2 28 1 0 0 0 0
2 36 1 0 0 0 0
3 24 2 0 0 0 0
4 32 1 0 0 0 0
4 41 1 0 0 0 0
5 27 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
9 27 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 67 1 0 0 0 0
11 17 2 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 17 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
18 21 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 22 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 23 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
22 65 1 0 0 0 0
22 66 1 0 0 0 0
23 26 2 0 0 0 0
23 29 1 0 0 0 0
24 32 1 0 0 0 0
25 26 1 0 0 0 0
25 28 2 0 0 0 0
26 68 1 0 0 0 0
27 30 1 0 0 0 0
28 33 1 0 0 0 0
29 33 2 0 0 0 0
29 69 1 0 0 0 0
30 31 1 0 0 0 0
30 34 2 0 0 0 0
31 35 2 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
34 37 1 0 0 0 0
34 73 1 0 0 0 0
35 38 1 0 0 0 0
35 74 1 0 0 0 0
36 39 1 0 0 0 0
36 40 1 0 0 0 0
36 75 1 0 0 0 0
37 38 2 0 0 0 0
37 76 1 0 0 0 0
38 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
39 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
42 84 1 0 0 0 0
43 45 2 0 0 0 0
43 85 1 0 0 0 0
44 46 2 0 0 0 0
44 86 1 0 0 0 0
45 46 1 0 0 0 0
45 87 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-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
4.2 InChl
InChI=1S/C35H41ClN6O4/c1-25(2)46-32-12-7-26(22-39-15-13-37-14-16-39)21-31(32)42-33(38-30-6-4-3-5-29(30)35(42)44)23-40-17-19-41(20-18-40)34(43)24-45-28-10-8-27(36)9-11-28/h3-12,21,25,37H,13-20,22-24H2,1-2H3
4.3 InChlKey
XGKULGPEBBYKCA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC1=C(C=C(C=C1)CN2CCNCC2)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
