3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
5.0572 0.7929 -1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 -5.7822 0.8510 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9341 -3.7394 0.8542 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3637 1.9799 -0.8020 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4647 4.0236 0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4765 4.6886 1.5064 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4866 -3.2118 -1.3679 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2706 -2.4088 0.7142 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4154 2.5966 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 2.8965 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0056 1.6799 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0822 3.5525 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 1.4120 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3751 1.1729 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9212 0.9401 -2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 1.2394 -2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7265 1.0811 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3992 3.2874 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 1.8208 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0458 2.1118 1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 1.5214 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0464 -0.0505 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 0.4706 -3.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 4.8626 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6808 -0.8465 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3936 -2.1064 -1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5333 -0.1988 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7055 -0.0198 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 -1.4007 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1611 -1.0339 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4139 -2.1985 1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3296 -3.9435 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3083 -5.0502 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8728 -3.3078 2.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2249 -6.8319 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5142 0.6712 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8939 1.6288 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 1.1304 -2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9464 4.0064 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 2.1505 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0754 1.9507 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7859 1.6443 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9138 -0.3361 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8745 -0.5529 -3.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7559 0.4731 -4.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 1.1252 -3.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7185 5.7797 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 -0.5847 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7195 -2.0562 -2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2731 -2.2824 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9229 -3.4560 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2664 0.9068 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9469 -1.6182 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0740 -0.9059 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3457 -4.5979 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6352 -5.7136 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9208 -2.9690 3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1851 -4.1587 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8631 -3.6572 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5302 -7.5422 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2360 -6.4237 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1735 -7.3575 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 33 1 0 0 0 0
2 35 1 0 0 0 0
3 32 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 37 1 0 0 0 0
5 10 2 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 24 2 0 0 0 0
7 26 1 0 0 0 0
7 32 1 0 0 0 0
7 51 1 0 0 0 0
8 29 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
11 16 2 0 0 0 0
11 19 1 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
13 36 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 23 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-N-[(E)-3-[4-[3-methyl-4-(6-methylpyridin-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide
4.2 InChl
InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+
4.3 InChlKey
LLVZBTWPGQVVLW-SNAWJCMRSA-N
4.4 Canonical SMILES
CC1=NC=C(C=C1)OC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C=CCNC(=O)COC)C
4.5 lsomeric SMILES
CC1=NC=C(C=C1)OC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)/C=C/CNC(=O)COC)C
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
