3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-4.0446 -0.1062 -1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1146 2.5082 -1.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7046 4.5846 1.3015 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 2.0996 -0.7155 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6041 -2.5350 -0.7687 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7722 -3.9058 1.1150 N 0 0 2 0 0 0 0 0 0 0 0 0
2.2743 -0.2277 -0.7409 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4130 -1.7455 -0.9367 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2101 -0.8272 1.0914 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3497 2.3586 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7951 2.1500 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6692 3.7843 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2964 3.2614 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1758 4.8385 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 0.7893 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2697 5.6299 2.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -3.8982 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0486 -2.3286 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0244 -4.9814 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5438 -2.5023 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5583 -4.7349 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7232 -1.4497 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0174 0.6198 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4391 -0.7065 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3852 -3.9682 2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8828 1.6982 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 -0.9163 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2479 1.4598 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7120 0.1510 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6515 -0.8780 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1041 -0.4461 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8179 -1.2470 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6377 2.9785 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3220 0.3889 1.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0287 -1.8956 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9051 1.6756 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 2.1337 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4616 1.1809 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2271 3.9801 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7565 3.8868 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2056 3.2003 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7268 3.0881 2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5208 5.8190 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0789 4.8711 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3183 2.7981 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6164 6.6126 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7043 5.4693 3.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 5.6651 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8119 -4.1218 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 -3.9797 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3339 -1.3307 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5719 -3.0101 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4678 -5.9281 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8552 -5.1373 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5041 -1.9744 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8611 -2.0121 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7733 -4.3223 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8108 -5.7234 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3254 -3.4054 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6390 -5.0016 2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7242 -3.5666 3.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5549 2.7328 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 -1.9374 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 -1.9374 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1263 -0.7348 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6156 -0.5663 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1243 0.6286 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2927 -1.1704 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7663 -2.3034 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3746 3.7580 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8369 3.4093 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 2.1702 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7775 1.2248 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9516 0.2447 2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3689 0.7081 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0041 -2.7875 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0784 -1.5866 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6930 -2.1768 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 30 1 0 0 0 0
2 28 1 0 0 0 0
2 33 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 45 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 22 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 15 2 0 0 0 0
7 22 1 0 0 0 0
8 22 2 0 0 0 0
8 24 1 0 0 0 0
9 32 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 23 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
28 29 2 0 0 0 0
30 31 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 32 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine
4.2 InChl
InChI=1S/C26H43N7O2/c1-30(2)10-7-17-35-24-19-22-21(18-23(24)34-5)25(27-20-8-13-32(4)14-9-20)29-26(28-22)33-12-6-11-31(3)15-16-33/h18-20H,6-17H2,1-5H3,(H,27,28,29)
4.3 InChlKey
XIVUGRBSBIXXJE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)C)OC)OCCCN(C)C
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
