3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
4.9675 -1.2540 0.9566 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1952 2.7967 -1.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8027 -0.6505 1.2280 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0286 2.0636 0.5227 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3176 -0.1485 1.2470 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1295 0.4783 1.2014 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6932 0.7926 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2117 2.0564 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2766 -0.5217 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9878 -1.4083 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2168 2.8271 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6317 0.6807 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3600 -1.0439 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8274 -2.7963 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1892 -2.4304 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9126 -3.2912 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 2.1125 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 1.2440 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1605 0.1935 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4761 1.1071 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4584 -0.3455 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3712 -0.0618 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5144 -0.8467 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2188 -1.5538 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7480 1.8638 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0717 2.7085 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9400 3.7664 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6713 3.0720 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1934 1.4272 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4353 -1.0238 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 -0.3886 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3900 -3.4673 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 1.4565 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 -2.8387 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 -4.3647 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8218 1.6051 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4846 -0.8000 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2446 0.6216 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4382 -0.8915 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7622 -2.2722 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 24 1 0 0 0 0
2 17 2 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 30 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 37 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
4.2 InChl
InChI=1S/C18H16N4O2/c23-18(16-10-15(21-22-16)17-6-3-9-24-17)19-8-7-12-11-20-14-5-2-1-4-13(12)14/h1-6,9-11,20H,7-8H2,(H,19,23)(H,21,22)
4.3 InChlKey
YJNOSYDMEXTQFR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=NNC(=C3)C4=CC=CO4
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
