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
2.9268 -3.5939 -1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3767 -1.3264 -0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4334 -2.0694 1.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5510 1.8541 1.6044 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9376 0.7584 -0.8319 N 0 0 3 0 0 0 0 0 0 0 0 0
-3.8746 2.3080 0.7867 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2089 0.0084 0.7574 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6512 -2.6622 0.3502 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1601 -1.1706 0.3224 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6485 1.7263 0.5459 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4915 -3.5113 0.7905 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0301 0.9134 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9375 0.3595 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8334 1.2090 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4289 2.4252 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8515 -0.0927 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0879 -0.1498 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 1.0632 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4893 -0.9912 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7304 0.3887 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 -1.8077 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 -1.4317 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8497 -2.2892 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2879 1.0596 -2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6689 -0.4688 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5066 3.5037 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9658 1.4906 -2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3715 -2.0080 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5548 3.3405 1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 -2.4370 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3584 2.1299 -3.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9589 3.3322 -2.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9697 -1.2382 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0822 1.1000 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8105 -3.2598 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8048 -1.8185 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6015 2.3592 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7893 -1.0962 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1104 -3.9970 -1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5134 -2.3661 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1263 0.0758 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8972 3.8013 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0165 4.5785 2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4394 1.9251 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6634 0.8326 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6247 -1.1307 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4134 -0.1386 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8529 0.7873 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8016 -1.7460 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8166 0.1290 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8218 -0.1532 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9200 2.0081 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1701 2.2424 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8279 0.8127 -2.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9727 4.4423 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7917 2.9710 2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8928 4.2071 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4771 3.5990 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8882 -3.6497 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9393 2.0203 -4.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 4.1505 -3.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 2.2922 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3384 -2.0452 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7987 -1.1250 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3805 -1.5536 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5658 2.0644 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4877 0.9315 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9267 1.2081 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 -4.1289 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1070 -0.8187 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2185 -3.4787 -2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9990 -3.8977 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0024 -5.0627 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2001 -2.6799 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5983 -2.2230 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2748 -3.1932 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8050 -0.1225 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2001 0.2856 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5944 0.9759 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 4.2147 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0651 4.2072 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2418 5.6261 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 39 1 0 0 0 0
2 36 1 0 0 0 0
2 38 1 0 0 0 0
3 36 2 0 0 0 0
4 37 2 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 27 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
6 29 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 21 1 0 0 0 0
8 30 1 0 0 0 0
8 59 1 0 0 0 0
9 19 2 0 0 0 0
9 30 1 0 0 0 0
10 20 1 0 0 0 0
10 37 1 0 0 0 0
10 62 1 0 0 0 0
11 30 2 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 24 2 0 0 0 0
15 26 2 0 0 0 0
16 20 1 0 0 0 0
16 22 2 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 28 1 0 0 0 0
20 25 2 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
24 31 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 32 1 0 0 0 0
26 55 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 35 2 0 0 0 0
28 36 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
31 32 2 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
37 42 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
42 43 2 0 0 0 0
42 80 1 0 0 0 0
43 81 1 0 0 0 0
43 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
4.2 InChl
InChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)
4.3 InChlKey
AZSRSNUQCUDCGG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C1=CN=C(N=C1C2=CN(C3=CC=CC=C32)C)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC
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
