3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
9.8283 1.5142 0.0095 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 0.3606 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8743 -1.1974 -0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 1.8115 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9988 1.5809 0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3831 -3.0110 -0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4170 -2.8907 0.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 -0.0524 0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 -0.4238 0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5943 0.2674 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 0.5163 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3209 -0.3018 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -0.5742 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7382 1.6548 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3350 1.9037 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5718 0.0212 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6084 2.4729 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6294 -0.8883 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5183 -0.3713 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6778 0.6010 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8285 -0.4953 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9543 -1.8744 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9548 -0.2066 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8306 1.3919 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 0.3564 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9458 -0.4271 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1469 1.8531 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2045 0.9436 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2575 -2.2087 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3927 -2.3266 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1954 -1.3825 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7143 2.1329 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5096 2.6016 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 -1.0700 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7213 3.5532 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5802 -1.0050 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5846 -0.9894 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8223 -1.1151 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8265 -1.1310 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0956 -1.4317 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2446 -2.4980 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0723 2.1611 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3083 0.6703 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7832 -1.1213 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3352 2.9238 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8651 -3.0808 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2167 -3.9778 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 23 1 0 0 0 0
3 29 1 0 0 0 0
4 20 2 0 0 0 0
5 25 2 0 0 0 0
6 30 1 0 0 0 0
6 47 1 0 0 0 0
7 30 2 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 34 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
9 40 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 31 1 0 0 0 0
13 22 1 0 0 0 0
13 23 2 0 0 0 0
14 17 2 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 35 1 0 0 0 0
18 26 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 29 2 0 0 0 0
22 41 1 0 0 0 0
23 43 1 0 0 0 0
24 27 2 0 0 0 0
24 42 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-2-[[2-[2-[3-(furan-3-yl)anilino]-2-oxoethoxy]acetyl]amino]benzoic acid
4.2 InChl
InChI=1S/C21H17ClN2O6/c22-15-4-5-18(17(9-15)21(27)28)24-20(26)12-30-11-19(25)23-16-3-1-2-13(8-16)14-6-7-29-10-14/h1-10H,11-12H2,(H,23,25)(H,24,26)(H,27,28)
4.3 InChlKey
BGGMLMAPVODXAU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)NC(=O)COCC(=O)NC2=C(C=C(C=C2)Cl)C(=O)O)C3=COC=C3
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
