3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
1.1385 0.8623 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 -2.9199 -0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1368 -2.1891 2.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2946 0.0581 3.5975 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5500 -2.7076 -0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8348 1.2821 -2.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5741 -0.8588 -2.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6807 2.1088 3.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9661 -1.4172 -1.3414 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5714 -1.0138 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2162 -0.4179 -2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 -1.7676 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1330 0.1371 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5806 -1.7928 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7036 0.5058 1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1507 -1.4221 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7144 -0.2712 2.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0722 -2.7751 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 -1.0763 -1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -0.0653 -2.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2234 1.7247 2.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 2.0070 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2808 -3.0914 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8255 -1.3925 -1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2296 -2.4001 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1504 2.4681 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3881 2.7129 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9887 -3.1989 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4469 -2.8139 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6342 2.9136 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1482 3.1789 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6477 -1.3181 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1692 1.7751 -2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6407 3.5803 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1544 3.8456 -2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4007 4.0463 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5559 -0.6248 1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9250 -0.6293 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7418 0.7576 1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1107 0.7528 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0192 1.4463 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4254 -2.3535 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8838 -0.8380 -3.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6714 0.5227 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 -3.3329 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2292 -0.2832 -2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5498 -3.9023 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 -0.8496 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 3.3734 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 -3.1185 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0655 -3.0980 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9067 0.8706 3.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 -4.2911 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3957 -2.7825 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0682 -3.2373 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8086 -3.2539 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8428 2.5528 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 3.0327 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 1.3228 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1522 2.8570 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5320 1.5720 -3.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 3.7366 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9676 4.2086 -3.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 4.5650 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3381 -1.1502 2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9989 -1.1570 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6692 1.2978 2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3255 1.2895 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1629 2.5226 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 50 1 0 0 0 0
3 16 1 0 0 0 0
3 51 1 0 0 0 0
4 17 1 0 0 0 0
4 52 1 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 20 1 0 0 0 0
6 33 1 0 0 0 0
7 20 2 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 42 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 20 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
19 24 2 0 0 0 0
19 46 1 0 0 0 0
21 26 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
26 49 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 32 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 34 1 0 0 0 0
30 57 1 0 0 0 0
31 35 2 0 0 0 0
31 58 1 0 0 0 0
32 37 2 0 0 0 0
32 38 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 36 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
37 39 1 0 0 0 0
37 65 1 0 0 0 0
38 40 2 0 0 0 0
38 66 1 0 0 0 0
39 41 2 0 0 0 0
39 67 1 0 0 0 0
40 41 1 0 0 0 0
40 68 1 0 0 0 0
41 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[4-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
4.2 InChl
InChI=1S/C33H28O8/c1-39-27(35)18-24(21-12-14-23(15-13-21)40-17-16-20-8-4-2-5-9-20)28-30(36)32(38)31(37)29-25(34)19-26(41-33(28)29)22-10-6-3-7-11-22/h2-15,19,24,36-38H,16-18H2,1H3
4.3 InChlKey
RSQLULNQZUJINX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CC(C1=CC=C(C=C1)OCCC2=CC=CC=C2)C3=C4C(=C(C(=C3O)O)O)C(=O)C=C(O4)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
