3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-2.3607 2.9701 0.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9362 0.1820 -1.8398 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7439 0.7175 1.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3071 -3.0000 0.7048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 -0.8320 -1.8392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9389 4.3105 1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3209 1.0569 -0.8098 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9071 0.6393 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9794 -0.1402 0.5505 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2493 0.8525 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6942 0.6124 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0054 1.7019 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3061 -0.1490 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4088 -0.6263 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4866 -0.5940 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 0.3351 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7173 1.5672 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 2.0747 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 -0.7439 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9684 0.9974 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4023 -0.9403 1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2187 -0.3153 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3041 0.2884 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7401 -1.8863 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3971 0.1854 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6170 3.2097 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4110 -1.8982 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2272 -1.2731 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3235 -2.0646 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0597 -2.3347 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7168 -0.2628 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0479 -1.5230 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2059 -3.1172 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2912 -0.9880 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9069 -0.0157 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3114 1.5156 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1469 -1.4577 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0720 2.4403 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5339 2.2924 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8905 -1.7088 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1015 1.9712 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 1.2146 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0366 1.9300 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6981 -0.8240 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1557 0.2933 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9789 -2.5267 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1703 1.1768 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4807 -2.5122 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9018 -1.3501 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8871 0.1979 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3178 -3.3155 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4873 0.3703 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0755 -1.8716 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9222 -3.9069 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6864 -3.4332 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7826 -2.1980 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 26 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 9 1 0 0 0 0
3 50 1 0 0 0 0
4 29 1 0 0 0 0
4 33 1 0 0 0 0
5 23 2 0 0 0 0
6 26 2 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 18 2 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 24 2 0 0 0 0
14 25 1 0 0 0 0
15 19 2 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 38 1 0 0 0 0
18 26 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 27 1 0 0 0 0
21 44 1 0 0 0 0
22 28 2 0 0 0 0
22 45 1 0 0 0 0
24 30 1 0 0 0 0
24 46 1 0 0 0 0
25 31 2 0 0 0 0
25 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
30 32 2 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R)-2-hydroxy-2-phenylethyl]-2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetamide
4.2 InChl
InChI=1S/C26H23NO6/c1-31-19-9-7-17(8-10-19)22-14-26(30)33-24-13-20(11-12-21(22)24)32-16-25(29)27-15-23(28)18-5-3-2-4-6-18/h2-14,23,28H,15-16H2,1H3,(H,27,29)/t23-/m0/s1
4.3 InChlKey
MLQDWRAQRJVTFL-QHCPKHFHSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)OC3=C2C=CC(=C3)OCC(=O)NC[C@@H](C4=CC=CC=C4)O
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
