3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-2.5903 1.6753 1.9936 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.7686 0.2916 -2.4292 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 -0.6267 0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5042 -2.5136 0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2556 -0.3297 0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6031 0.4856 -0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 0.0903 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4212 -0.5895 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0894 1.1832 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2347 0.9168 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7408 -0.1761 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4090 1.5965 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6452 1.3589 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 -1.7639 -1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2293 1.9317 1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 -1.5646 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6588 -1.6914 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7161 -0.9934 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7011 0.0129 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4524 -2.7340 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7884 -2.2808 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7281 1.2533 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6409 -0.2847 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6077 0.6580 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6950 2.1962 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6347 1.8984 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3871 -0.7049 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7967 2.4477 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5893 0.4378 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8770 1.3920 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7807 2.3820 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5082 -1.9028 -2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8852 -1.6298 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0079 -2.6812 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 2.6851 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 1.2507 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4242 2.4518 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1162 -3.7017 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6886 -2.8286 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5770 -0.4432 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5467 0.8375 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6238 -1.2501 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7307 3.1674 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3826 2.6426 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 29 1 0 0 0 0
6 13 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(aminomethyl)-2,6-dimethylphenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
4.2 InChl
InChI=1S/C20H18Cl2N2O2/c1-11-7-13(10-23)8-12(2)19(11)24-20(25)18-6-5-17(26-18)15-9-14(21)3-4-16(15)22/h3-9H,10,23H2,1-2H3,(H,24,25)
4.3 InChlKey
QWJOPXDAQCDRRM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1NC(=O)C2=CC=C(O2)C3=C(C=CC(=C3)Cl)Cl)C)CN
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
