3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-1.5003 -2.6439 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3874 0.9552 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5486 1.3708 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2571 -0.2882 0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 0.5733 0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8797 -2.2657 -0.0163 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9783 -0.2469 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6179 -1.5808 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3249 0.1054 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 -1.6205 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2566 -0.9622 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 0.1256 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 -2.5667 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7721 1.4414 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6104 -0.6404 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1339 1.7267 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0530 0.6851 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6147 -0.8148 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8926 1.4904 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9456 -0.3974 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2235 1.9076 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 0.9638 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7715 2.3291 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5481 0.3529 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1609 1.3686 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 -3.6200 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 2.2660 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3495 -1.4404 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4053 2.7765 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 -1.8859 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1205 2.2548 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6944 -1.1819 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4549 2.9693 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4447 2.8305 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4317 2.8500 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8661 2.3587 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4898 -0.2425 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5209 0.8554 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5155 -0.2686 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
6 11 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
11 15 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-2-(4-methoxyphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one
4.2 InChl
InChI=1S/C18H15N3O3/c1-23-12-5-3-11(4-6-12)21-18(22)15-10-19-16-9-13(24-2)7-8-14(16)17(15)20-21/h3-10,20H,1-2H3
4.3 InChlKey
CGOOCGJMECBDCB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)N2C(=O)C3=CN=C4C=C(C=CC4=C3N2)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
