3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 0 0 0 0 0 0999 V2000
5.5440 -0.5615 0.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 -1.2169 -1.8145 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 3.3095 0.9455 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0562 -0.6669 -1.8214 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2762 2.2145 0.1711 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3754 1.9116 -0.8715 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5946 -1.1913 0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 2.0233 1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6036 2.9580 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3743 1.2919 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 1.1760 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7577 0.8320 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 0.6919 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4831 0.0226 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6506 2.5330 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9622 -2.5775 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3064 -0.1108 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7524 -0.4431 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3726 -3.1696 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4378 -2.6230 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 2.1176 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6369 1.1196 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9560 -3.1220 2.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4704 -2.8676 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3877 -0.3265 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 -1.8138 1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8038 -1.5109 -3.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9813 1.3608 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2296 2.6215 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1645 3.6722 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0209 3.5407 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2581 0.4030 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4173 1.8104 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0301 0.9449 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 -0.2115 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0058 -1.4894 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 -4.2610 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6893 -2.9717 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9076 1.3152 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4070 -3.0605 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2337 -2.9090 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9800 2.0230 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0541 3.1386 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7005 1.3251 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4414 1.2441 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8449 -4.2074 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 -2.9032 3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0289 -2.6647 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4867 -3.9413 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0717 -2.3565 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 -2.5171 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9133 -0.8219 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0744 -1.7618 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1947 -2.6126 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6614 -2.0388 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4941 -2.1350 -3.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6283 -0.6042 -3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8909 -2.0987 -2.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 26 1 0 0 0 0
2 18 1 0 0 0 0
2 27 1 0 0 0 0
3 15 2 0 0 0 0
4 25 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
6 39 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
7 52 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-N-[3-(3-methylbutylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
4.2 InChl
InChI=1S/C20H31N3O4/c1-14(2)5-8-21-19(24)6-9-22-20(25)23-10-7-15-11-17(26-3)18(27-4)12-16(15)13-23/h11-12,14H,5-10,13H2,1-4H3,(H,21,24)(H,22,25)
4.3 InChlKey
ZBLPGVOOAQQMMG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCNC(=O)CCNC(=O)N1CCC2=CC(=C(C=C2C1)OC)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
