3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 0 0 0 0 0 0999 V2000
-0.1624 3.5528 -1.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8130 -3.1033 -1.4557 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5687 2.2202 1.4672 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3869 2.4348 3.7046 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7210 1.9407 -0.7758 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2612 -1.8066 -1.4252 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9755 -0.2862 -0.2048 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3555 0.0814 -0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9692 -1.9478 1.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9814 2.5672 1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1072 2.6788 2.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8489 1.9782 2.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9738 2.0885 3.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7423 2.7842 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3987 2.0649 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2127 1.8689 4.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5089 2.6247 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 2.1635 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9807 1.3948 -1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0287 -2.3525 -1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7260 3.1759 -2.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3815 -2.0329 -2.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1158 -0.3752 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1092 0.3350 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0469 1.6385 -2.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0076 -2.5855 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7922 3.4198 -3.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9528 2.6510 -3.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1381 -1.2628 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3688 -1.6228 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1649 -1.3131 -3.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3734 0.1912 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4823 -0.9000 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 -2.2400 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6415 -2.8205 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5133 -2.6469 2.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7312 -1.2316 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7392 -2.4197 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4193 -2.3506 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4618 -2.7099 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 -2.6409 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7731 -2.9573 2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8831 -2.2486 2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1146 3.6570 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3354 2.1621 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0777 2.3609 2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1263 3.7755 2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8347 0.8813 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8848 2.3002 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6238 2.4923 4.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8386 0.9988 3.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2369 2.6415 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6081 3.8672 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1524 2.1526 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5533 0.9972 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8929 2.2481 5.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2594 2.1674 4.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1670 0.7740 4.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8342 1.2042 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2072 -3.3248 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5836 -1.7155 -2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8687 3.8173 -2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4802 -3.1096 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3412 -1.7483 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3214 -0.2261 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8209 0.2214 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7986 -1.6401 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3914 -3.3125 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9616 1.0516 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7202 4.2074 -4.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7817 2.8393 -4.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9830 -1.5815 -4.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2428 -1.6023 -4.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1976 -0.2238 -3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1902 0.3154 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7221 -0.4314 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1606 1.1860 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9218 -2.0707 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6681 -3.2247 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6159 -0.6921 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4721 -2.8511 -2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5101 -2.7458 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6466 -2.3513 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4158 -2.2173 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8894 -3.7488 3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8703 -2.4849 2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 26 1 0 0 0 0
2 35 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 59 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 29 2 0 0 0 0
8 24 2 0 0 0 0
8 33 1 0 0 0 0
9 29 1 0 0 0 0
9 34 1 0 0 0 0
9 78 1 0 0 0 0
10 12 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 13 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 15 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 17 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
20 26 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 27 1 0 0 0 0
21 62 1 0 0 0 0
22 31 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 32 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
25 28 1 0 0 0 0
25 69 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 2 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
29 30 1 0 0 0 0
30 33 1 0 0 0 0
30 36 2 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 37 2 0 0 0 0
34 38 2 0 0 0 0
34 39 1 0 0 0 0
35 40 2 0 0 0 0
35 41 1 0 0 0 0
36 42 1 0 0 0 0
36 79 1 0 0 0 0
37 43 1 0 0 0 0
37 80 1 0 0 0 0
38 40 1 0 0 0 0
38 83 1 0 0 0 0
39 41 2 0 0 0 0
39 84 1 0 0 0 0
40 81 1 0 0 0 0
41 82 1 0 0 0 0
42 43 2 0 0 0 0
42 85 1 0 0 0 0
43 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[4-[4-[2-(diethylamino)ethoxy]anilino]quinazolin-2-yl]phenyl]-3-(4-methylpiperazin-1-yl)propanamide
4.2 InChl
InChI=1S/C34H43N7O2/c1-4-40(5-2)24-25-43-27-16-14-26(15-17-27)35-33-29-11-7-9-13-31(29)37-34(38-33)28-10-6-8-12-30(28)36-32(42)18-19-41-22-20-39(3)21-23-41/h6-17H,4-5,18-25H2,1-3H3,(H,36,42)(H,35,37,38)
4.3 InChlKey
VIBJAHJNWHZSJP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CCOC1=CC=C(C=C1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4NC(=O)CCN5CCN(CC5)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
