3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
-8.2992 -1.9058 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1216 0.8252 0.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8756 1.8660 0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5363 0.7972 -1.2864 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1274 -1.9776 -0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8612 1.7467 -0.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8920 -0.3720 -0.5412 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3758 -0.4096 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4441 -0.8434 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8399 0.4792 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0013 0.9156 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6864 0.2495 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4873 -1.5472 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0438 -0.2410 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2079 -0.0905 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7657 -0.8177 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1314 -1.1276 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7557 0.3995 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 1.3223 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4412 -1.3358 -1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9124 1.5144 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1083 -0.0142 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5964 1.2278 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1307 -0.9265 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 1.4788 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 -0.1713 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8317 0.5267 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6262 0.2157 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9377 -0.4938 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9735 -0.0338 2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2851 -0.7433 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8030 -0.5133 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2492 -1.4795 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2138 -2.3541 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9806 0.0081 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2424 -0.2956 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8318 -2.1579 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3954 2.3546 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7146 -2.3714 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2099 2.5444 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9370 2.0808 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4373 -1.6660 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7455 2.3355 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6856 -1.3564 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7194 -0.6976 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 -0.8867 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9950 0.5841 2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5527 -0.6743 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3765 0.1440 3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9314 -1.1157 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8520 -0.7077 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 16 2 0 0 0 0
6 27 2 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
7 44 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 10 2 0 0 0 0
9 17 1 0 0 0 0
10 21 1 0 0 0 0
11 19 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 25 2 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 23 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 24 1 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
28 30 1 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
4.2 InChl
InChI=1S/C25H19NO6/c27-24(26-17-6-9-21-23(12-17)30-11-10-29-21)15-31-18-7-8-19-22(13-18)32-14-20(25(19)28)16-4-2-1-3-5-16/h1-9,12-14H,10-11,15H2,(H,26,27)
4.3 InChlKey
YVOVHOCAQUDIRO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COC2=C(O1)C=CC(=C2)NC(=O)COC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC=CC=C5
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
