3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 0 0 0 0 0 0999 V2000
-3.4234 1.1450 1.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6927 3.1267 1.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5949 2.1926 -0.4250 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3131 0.6151 -0.7993 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7473 1.3459 -0.6604 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7673 -1.6171 -0.4628 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3320 -2.2130 0.5592 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 0.2732 -1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6058 -0.0739 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1015 1.4358 -2.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0661 1.1601 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5804 2.6168 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2214 -3.9644 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3297 -4.6424 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2387 -4.7210 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0812 3.3402 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 -6.1185 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 -6.1970 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7299 -6.8641 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 -2.4945 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 -0.3249 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1649 2.8808 1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6096 4.4187 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4015 2.2820 -1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9996 0.7243 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2087 0.0989 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7090 1.4874 -2.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7619 0.4662 -2.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 -0.9128 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8674 2.0005 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8109 0.9692 1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1411 1.4551 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8696 -0.5275 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4897 0.2123 1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2246 0.8190 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3596 1.8117 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3047 3.7934 2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4617 -0.5880 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4825 -0.5368 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2060 -0.8157 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3189 1.7771 -2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9370 1.0825 -2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2406 1.5496 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8330 0.7888 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9874 3.3325 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 3.1015 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2135 -4.0199 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0827 -4.1310 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3783 -4.5592 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2239 -4.2653 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 -4.6428 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2692 3.7859 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7091 -6.5858 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7181 -6.2043 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 -6.2875 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 -6.7191 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2592 -6.8995 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 -7.9009 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 1.5237 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6958 3.7452 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9154 2.2512 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7586 2.3417 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2936 4.0067 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8071 4.9618 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1690 5.1758 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0269 3.1834 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3500 2.5838 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2119 -0.2083 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8565 1.3993 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0699 2.1352 -3.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8131 0.9689 -3.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3792 -0.5484 -2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6844 0.5739 -3.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7925 2.5864 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0458 2.7153 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6475 0.2646 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9125 1.5042 2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5018 2.2573 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5171 -1.3181 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4773 -0.4862 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4073 -0.3615 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7698 3.3205 3.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2152 3.7882 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 4.8305 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
2 36 1 0 0 0 0
2 37 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
4 59 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 20 1 0 0 0 0
6 21 2 0 0 0 0
7 20 2 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 47 1 0 0 0 0
14 17 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 18 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 52 1 0 0 0 0
17 19 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 19 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
21 26 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 27 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 28 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 29 1 0 0 0 0
26 32 2 0 0 0 0
27 28 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 33 2 0 0 0 0
30 31 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 34 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 36 1 0 0 0 0
32 78 1 0 0 0 0
33 35 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 36 2 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
4.2 InChl
InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)
4.3 InChlKey
QOECJCJVIMVJGX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)C5CCCCC5
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
