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
6.0758 -0.7014 0.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9153 1.9695 -0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 1.1787 -1.4104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5350 -2.0464 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7795 -1.8735 -0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 -0.8772 -1.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2975 1.9270 0.9338 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 0.0666 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 -0.9073 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 1.3902 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 -0.4020 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 0.9679 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8685 -0.5759 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7424 -0.9848 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5756 1.7708 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8742 -0.1666 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7925 1.1929 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0165 -3.3385 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1345 -0.0214 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5891 -0.4748 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3749 0.0407 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0859 -2.0812 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2163 2.6479 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8975 -0.8285 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6010 1.3975 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6198 -0.3215 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7900 1.0514 1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6380 2.1522 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9656 1.7083 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 -2.0327 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 2.8170 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 -3.2377 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1860 -4.0487 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7714 -3.6745 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1216 -1.8403 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0901 -1.3487 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5247 0.2828 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1177 -2.3385 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8049 -2.7197 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4764 -2.2733 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4146 3.3471 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1409 3.2139 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3669 1.9323 1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7475 -1.9011 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2178 2.1266 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0361 -0.9802 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3454 1.4969 2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 13 2 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 35 1 0 0 0 0
7 25 1 0 0 0 0
7 27 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-1-methyl-N-(pyridin-3-ylmethyl)-4H-indeno[1,2-c]pyrazole-3-carboxamide
4.2 InChl
InChI=1S/C20H20N4O3/c1-24-19-14-9-17(27-3)16(26-2)8-13(14)7-15(19)18(23-24)20(25)22-11-12-5-4-6-21-10-12/h4-6,8-10H,7,11H2,1-3H3,(H,22,25)
4.3 InChlKey
JNGMLROHOKYHAG-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(CC3=CC(=C(C=C32)OC)OC)C(=N1)C(=O)NCC4=CN=CC=C4
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
