3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-5.0028 1.4004 -1.8598 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0251 -0.2546 -0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5619 1.0431 1.8586 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 -2.2513 -1.9215 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 3.4726 1.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7517 -1.2675 -1.1312 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5898 1.4880 0.6761 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4308 -0.3912 -0.6492 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5947 -2.2840 -1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8942 -1.6990 -2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3573 -0.2832 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4345 1.0120 0.4425 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9918 1.4128 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6021 -0.9618 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 -0.2689 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9358 1.1364 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1520 0.5222 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 0.6479 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6017 -0.4633 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4556 1.4495 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3466 -1.3512 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0034 -0.9421 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5320 0.3899 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6638 -0.2675 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9290 0.3912 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1599 2.8033 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4011 -1.4086 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9474 -0.7956 2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7180 1.8710 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5542 -2.7560 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1004 -2.1429 2.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9038 -3.1231 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8327 3.3909 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1302 2.1243 -1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0514 1.8226 -2.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0667 -4.5635 1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6773 0.8070 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8388 0.2904 3.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 -2.7682 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 -3.0551 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6933 -0.9986 -3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5189 -2.5098 -2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 1.6066 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 2.4847 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7094 0.9002 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9430 0.0757 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1908 1.7007 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0122 1.3848 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5788 -1.4611 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9978 0.9085 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1226 -1.1401 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1014 -0.0412 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2974 1.9925 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3948 -3.5106 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3709 -2.4165 3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 3.4582 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5052 4.4108 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8690 2.8572 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0932 2.4817 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8781 1.8530 -3.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4150 -5.1423 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8085 -4.6961 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1120 -4.9782 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4378 0.7708 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7569 0.6829 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3875 1.7763 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9089 -0.0649 3.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3493 0.9445 3.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4933 -0.5567 2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 35 1 0 0 0 0
2 24 1 0 0 0 0
2 37 1 0 0 0 0
3 25 1 0 0 0 0
3 38 1 0 0 0 0
4 21 2 0 0 0 0
5 26 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 26 1 0 0 0 0
8 17 2 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 14 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 15 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 22 2 0 0 0 0
15 23 2 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
18 48 1 0 0 0 0
19 27 2 0 0 0 0
19 28 1 0 0 0 0
20 29 2 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 25 2 0 0 0 0
26 33 1 0 0 0 0
27 30 1 0 0 0 0
27 51 1 0 0 0 0
28 31 2 0 0 0 0
28 52 1 0 0 0 0
29 34 1 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
32 36 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 35 2 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(9,10-dimethoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)-N-[(3R)-3-(furan-2-yl)-3-(4-methylphenyl)propyl]acetamide
4.2 InChl
InChI=1S/C30H31N3O5/c1-19-7-9-21(10-8-19)23(26-6-5-15-38-26)12-14-32(20(2)34)29-18-25-24-17-28(37-4)27(36-3)16-22(24)11-13-33(25)30(35)31-29/h5-10,15-18,23H,11-14H2,1-4H3/t23-/m1/s1
4.3 InChlKey
ZKGPISQJNPVVIH-HSZRJFAPSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)[C@@H](CCN(C2=NC(=O)N3CCC4=CC(=C(C=C4C3=C2)OC)OC)C(=O)C)C5=CC=CO5
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
