3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-3.0232 -0.6366 1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7937 0.9943 -0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9929 -0.0533 0.2670 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 -1.1288 -0.7832 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 -0.8687 -0.4326 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7760 0.5939 0.4419 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2272 0.3431 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9825 0.9703 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8192 0.1584 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7355 0.2474 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6767 -0.4772 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0570 -0.7527 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6403 -0.2129 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8476 -0.2985 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2264 -0.5636 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3940 0.8299 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9438 -1.1156 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 1.0776 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2840 1.6427 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3450 -1.3562 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6834 1.3422 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5777 -0.7358 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8543 0.9603 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7135 -0.6323 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7756 2.0411 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8291 0.8555 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7441 -0.6855 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4607 1.0647 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1316 0.8456 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9839 -0.7044 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0882 0.1406 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5587 -1.5923 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 -2.1100 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5145 -1.8784 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8018 -2.1903 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2185 1.7725 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4003 2.7188 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2643 -2.4329 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8819 2.4066 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4681 -1.3162 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 33 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 34 1 0 0 0 0
6 21 2 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
4.2 InChl
InChI=1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22)
4.3 InChlKey
DMIDPTCQPIJYFE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)C(=O)CNC(=O)NC2=CC3=C(C=C2)C=NC=C3
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
