3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
4.9184 1.3322 -0.5874 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 -1.3594 -0.5028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1224 4.7823 0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6390 2.5766 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2429 0.0846 0.1112 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2889 1.4381 0.4124 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2514 -2.3496 1.0121 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1327 1.0043 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 1.2701 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 2.0288 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9142 -0.2720 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0976 0.2144 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6697 3.2780 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7755 3.6216 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3253 -0.7737 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7284 -0.5576 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0632 2.8621 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3513 -0.0249 -1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6131 -1.5688 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2358 -1.0364 -2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8669 -1.8082 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6099 -0.3230 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1125 -2.1175 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6816 -1.2157 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1843 -3.0103 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1723 -3.4024 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9891 -2.1144 2.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4688 -2.5595 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1255 1.8955 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3578 4.0598 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5084 -0.3441 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2815 3.9140 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3578 2.6557 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6494 2.2560 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8677 0.5681 -2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4328 -1.2222 -3.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5460 -2.5824 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1409 -2.5069 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6888 -0.8806 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0211 -4.0545 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5860 -3.9141 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6705 -4.1695 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0260 -3.0000 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5565 -2.8013 3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2852 -1.1012 2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 -2.2721 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3035 -3.2543 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 11 2 0 0 0 0
3 14 2 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
7 19 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
15 22 1 0 0 0 0
15 23 2 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 28 1 0 0 0 0
24 39 1 0 0 0 0
25 28 2 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
4.2 InChl
InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3
4.3 InChlKey
RGYQPQARIQKJKH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=O)C=C2C(=C1C3=CC(=CC=C3)N(C)C)C(=O)N(N2)C4=CC=CC=C4Cl
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
