3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
5.2580 0.5256 -1.7131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 -3.8529 0.8029 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 -1.1694 -0.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0910 3.3621 0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9482 1.3895 0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 -0.8760 -2.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6953 1.1228 -0.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1611 -1.1184 0.3046 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5082 -1.4035 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6769 -0.5399 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1192 -1.6767 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2241 -0.8596 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4227 0.9347 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2772 0.0622 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2991 -3.0375 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6887 -2.7635 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8859 1.1484 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 -3.5808 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9204 0.5221 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1683 -0.3264 -1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 0.2089 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0715 1.5686 1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3193 1.8049 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8213 -0.4810 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1848 -0.1874 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6827 2.0986 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9767 1.9750 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6156 1.1024 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1674 2.4008 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6188 2.6033 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3665 -4.4800 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5603 -1.9483 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2374 4.2755 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6721 1.1961 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1728 0.2013 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9258 -0.0801 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 -3.2019 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7318 -4.6398 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 -1.7671 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7356 1.4247 2.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6009 2.5859 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5256 -1.4843 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3263 2.1310 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6699 2.8922 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4708 3.2510 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7179 -3.7334 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2251 -5.0619 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6551 -5.1584 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0624 -1.3130 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2811 -2.6757 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7335 -2.4892 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9850 3.9132 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 4.4261 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5747 5.2346 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1664 0.2208 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4466 1.9669 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0324 1.2912 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 31 1 0 0 0 0
3 25 1 0 0 0 0
3 32 1 0 0 0 0
4 26 1 0 0 0 0
4 33 1 0 0 0 0
5 28 1 0 0 0 0
5 34 1 0 0 0 0
6 20 2 0 0 0 0
7 21 2 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 14 2 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 22 2 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 27 2 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
22 29 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 28 1 0 0 0 0
26 28 2 0 0 0 0
27 30 1 0 0 0 0
27 43 1 0 0 0 0
29 30 2 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4,5-trimethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide
4.2 InChl
InChI=1S/C26H23NO7/c1-30-21-10-9-15(18-11-16-7-5-6-8-20(16)34-26(18)29)12-19(21)27-25(28)17-13-22(31-2)24(33-4)23(14-17)32-3/h5-14H,1-4H3,(H,27,28)
4.3 InChlKey
XXIOVLGDYYEKOD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC3=CC=CC=C3OC2=O)NC(=O)C4=CC(=C(C(=C4)OC)OC)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
