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
1.8860 2.5686 -0.9355 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0183 -1.4778 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0276 -1.0780 0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5059 1.3061 1.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2525 -2.3689 0.5438 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3615 -0.3247 -0.1303 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 -2.2577 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3672 -1.5980 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9518 -2.2960 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8353 -3.5446 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5458 -3.5562 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 0.0145 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 -1.6924 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4839 0.5089 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5617 1.2070 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9083 -0.0783 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3843 2.3146 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3914 1.8558 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7159 -0.0335 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7308 1.0294 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4688 2.2259 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5308 2.6601 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8553 0.7710 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7627 2.1177 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 1.7264 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1331 -0.7978 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0276 -2.3204 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5279 -4.3725 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1352 -4.3953 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4927 0.1259 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1300 -1.0061 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 3.2496 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8900 -1.0589 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5766 0.9599 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1097 3.0881 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4760 3.7115 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8155 0.3504 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6499 2.7440 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3143 2.7807 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9892 1.1161 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4876 1.6109 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 15 1 0 0 0 0
4 25 1 0 0 0 0
5 13 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 17 2 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 24 2 0 0 0 0
23 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
N-(2-chlorophenyl)-5-[(2-methoxyphenoxy)methyl]furan-2-carboxamide
4.2 InChl
InChI=1S/C19H16ClNO4/c1-23-16-8-4-5-9-17(16)24-12-13-10-11-18(25-13)19(22)21-15-7-3-2-6-14(15)20/h2-11H,12H2,1H3,(H,21,22)
4.3 InChlKey
GXLMEZKHDODQMV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1OCC2=CC=C(O2)C(=O)NC3=CC=CC=C3Cl
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
