3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
-3.2252 1.6623 1.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1365 -1.0913 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7775 1.3723 -0.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1389 -5.2485 0.3667 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6383 -2.0909 -0.7177 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6264 2.1501 -0.7350 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5976 2.5766 0.3218 N 0 0 1 0 0 0 0 0 0 0 0 0
2.6427 0.0369 -0.7290 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3714 1.9999 -0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1063 -0.1857 -0.2166 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8739 -2.7301 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5794 -4.0960 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8117 -2.8843 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1457 -5.1317 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3355 -3.9629 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5305 -0.6919 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7381 -6.2800 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5411 3.5975 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8813 1.5636 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8864 4.2944 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8473 1.3625 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7508 3.6858 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 1.3562 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 -0.1506 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 1.2422 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6009 2.2559 1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 -0.9328 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9249 1.8205 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0280 -0.3286 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0711 1.0495 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7632 2.6448 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2742 2.6522 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 -1.6030 2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1915 1.3146 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6610 -0.0745 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5092 -1.5887 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7778 0.4336 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3619 -2.1190 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8013 -4.0061 -2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 -4.4598 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8090 -3.1605 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9337 -1.9384 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1570 -4.8761 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0417 -6.0975 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1002 -4.0730 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4137 -3.6368 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0159 -2.6622 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6394 -7.2504 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 -6.0445 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5022 -6.4032 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9336 3.8187 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0330 4.0508 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 0.5986 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3330 2.1876 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 4.3412 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6757 5.3394 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5696 0.5992 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3191 0.9572 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1336 3.3900 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4079 4.4928 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2258 3.1295 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1419 1.9173 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2795 1.4726 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 -2.0093 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9667 2.8980 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 3.6265 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4920 2.4124 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7012 3.4208 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5540 2.8622 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 -2.2628 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4292 -0.7848 2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2641 -2.1810 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6292 2.0846 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4750 1.5238 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1583 -0.7850 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3073 -0.3314 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0617 -2.0415 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2152 -2.1807 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5952 -1.6683 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5668 1.5054 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8655 0.3468 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4919 -0.0326 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
2 29 1 0 0 0 0
2 33 1 0 0 0 0
3 32 1 0 0 0 0
3 34 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 47 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 16 2 0 0 0 0
8 23 1 0 0 0 0
9 23 2 0 0 0 0
9 25 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 13 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 15 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 45 1 0 0 0 0
15 46 1 0 0 0 0
16 24 1 0 0 0 0
17 48 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 22 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
22 59 1 0 0 0 0
22 60 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
25 28 2 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
28 30 1 0 0 0 0
28 65 1 0 0 0 0
29 30 2 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 35 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine
4.2 InChl
InChI=1S/C27H45N7O3/c1-31(2)15-16-36-17-18-37-25-20-23-22(19-24(25)35-5)26(28-21-7-11-33(4)12-8-21)30-27(29-23)34-10-6-9-32(3)13-14-34/h19-21H,6-18H2,1-5H3,(H,28,29,30)
4.3 InChlKey
AULLUGALUBVBDD-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)C)OC)OCCOCCN(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
