3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
7.0649 -3.0406 -0.0207 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6839 0.8568 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1316 -3.1561 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7157 1.3464 -0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 2.8098 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 0.4789 0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9714 1.2823 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3281 0.0087 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9114 1.9746 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 0.2349 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 2.6514 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 3.1042 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5018 1.8070 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3666 0.9236 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5649 -1.3552 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8806 -1.8184 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 0.4605 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9394 -0.9104 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3197 0.5590 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 -1.1021 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2787 -0.4538 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5245 -2.1150 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8812 -1.7910 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4999 -3.5601 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0354 0.8043 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9266 3.2653 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3513 4.1285 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2861 -0.2552 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 1.9962 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7430 -2.0662 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9579 -1.2689 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 1.5908 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 -1.3948 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3324 -0.1868 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2005 -3.1527 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0047 -3.2471 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0281 -3.2313 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5111 -4.6551 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2254 0.2230 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7298 1.6510 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2489 0.2384 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 17 1 0 0 0 0
4 25 1 0 0 0 0
5 13 2 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 19 2 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-carboxamide
4.2 InChl
InChI=1S/C19H16ClNO4/c1-23-15-9-14(10-16(11-15)24-2)21-19(22)18-8-7-17(25-18)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,22)
4.3 InChlKey
VHKBTPQDHDSBSP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)Cl)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
