3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 0 0 0 0 0 0999 V2000
1.2567 1.4855 1.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5067 -0.9919 1.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1794 -1.6617 -0.8623 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5981 -0.5063 -1.2601 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1486 0.5251 -0.7101 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4096 0.2246 -1.3884 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 -3.0909 -0.3203 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0721 -1.8014 -1.0536 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9798 2.4684 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3691 1.8608 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7271 3.3333 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6423 1.0220 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5242 2.5186 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0115 0.3888 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6571 0.3517 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2119 -0.7215 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5918 0.4373 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2494 -0.4718 -1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 -0.8849 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5892 -1.9761 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 -2.0328 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4592 -0.7050 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5147 0.8458 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 -2.9430 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4373 0.0609 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9493 1.9499 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0799 -2.2959 1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7945 0.3800 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3065 2.2692 -1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2290 1.4841 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7400 -0.4238 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5346 -1.0991 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8303 1.6765 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8024 3.0934 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5169 2.6578 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5738 1.2091 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9016 4.1610 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 3.7686 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5021 0.2347 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4697 1.6490 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6648 2.1259 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6509 3.1813 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1787 1.1634 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1965 -0.2470 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0745 1.4090 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 -3.0201 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 1.2767 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4863 1.1714 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8481 -3.8447 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1065 -0.7939 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2415 2.5697 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0496 -2.1931 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2792 -2.7044 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 -2.9701 2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6449 3.1288 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2836 1.7460 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8373 -0.2859 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2394 -1.6981 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 18 2 0 0 0 0
4 6 1 0 0 0 0
4 57 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 47 1 0 0 0 0
6 18 1 0 0 0 0
6 48 1 0 0 0 0
7 20 1 0 0 0 0
7 24 2 0 0 0 0
8 22 2 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 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 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
17 45 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
21 46 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 49 1 0 0 0 0
25 28 2 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 30 2 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 32 3 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
4.2 InChl
InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)
4.3 InChlKey
PLIVFNIUGLLCEK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCCCCCC(=O)NO
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
