3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
7.6918 3.2141 -1.6273 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 -1.6324 1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8976 0.6207 1.9916 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8087 -1.3612 0.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2128 1.0912 0.2073 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5041 0.0667 -0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 -3.2405 -1.3763 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 -1.9841 -1.5979 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0457 0.7507 -0.1174 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9592 2.4926 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2889 1.0163 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5465 0.3013 1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6250 3.2988 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9243 1.8581 -2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7136 -1.1680 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4445 -1.7338 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1232 -1.4585 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 -0.3318 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5938 -2.4285 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 -1.1546 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3161 -2.2981 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1078 -0.1757 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3031 -1.0596 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8945 0.2383 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5718 -3.0327 -1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7110 -0.8258 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 1.4742 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6641 0.5800 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0672 1.7450 2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 -0.6554 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8540 1.6448 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0092 -0.1950 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4164 0.2834 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3367 -0.3090 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7551 1.3042 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6571 0.1401 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0755 1.7532 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0265 1.1711 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8428 2.9251 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1187 2.5595 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2329 1.3800 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4467 -0.0007 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7559 0.3986 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4715 0.6612 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4939 4.3540 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6938 2.9540 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0375 1.4653 -2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7509 1.8531 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5803 -1.3521 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9141 -1.7153 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2023 -1.2259 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6022 -2.7950 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1820 -3.3115 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4950 0.6836 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 0.9447 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1749 -3.7956 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2880 -1.7939 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8540 2.3130 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6504 -1.5255 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2854 2.6130 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1591 1.4511 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6339 2.3998 2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8514 2.3275 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3540 1.6982 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0647 -1.1084 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0593 1.7572 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3975 -0.3123 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3661 2.5495 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0549 1.5194 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 18 1 0 0 0 0
3 29 1 0 0 0 0
4 32 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 55 1 0 0 0 0
7 21 1 0 0 0 0
7 25 2 0 0 0 0
8 23 2 0 0 0 0
8 25 1 0 0 0 0
9 28 1 0 0 0 0
9 32 1 0 0 0 0
9 64 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 15 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
15 16 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
22 54 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 56 1 0 0 0 0
26 30 1 0 0 0 0
26 57 1 0 0 0 0
27 31 2 0 0 0 0
27 58 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 65 1 0 0 0 0
35 37 2 0 0 0 0
35 66 1 0 0 0 0
36 38 2 0 0 0 0
36 67 1 0 0 0 0
37 38 1 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide
4.2 InChl
InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)
4.3 InChlKey
OGNYUTNQZVRGMN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OCCCN5CCOCC5
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
