3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
-1.6895 -2.0630 0.4485 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0540 2.4191 1.7191 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6663 -2.7523 3.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8182 2.6337 -2.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1572 0.7338 0.7553 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 -0.9262 5.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5562 4.4249 -1.9606 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 3.5632 0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4139 0.6600 -0.4500 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4049 -0.5720 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3865 -1.6060 -0.8778 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3650 0.2242 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 1.6670 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0089 -1.0846 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3518 -2.8089 -1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6948 1.1361 2.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0991 1.6527 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9995 -1.4740 2.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6086 2.6046 -1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6721 0.7474 3.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3262 -0.5576 3.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8798 2.5758 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1951 -3.8942 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4767 -2.8309 -2.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6297 3.5279 -2.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6145 3.5135 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1633 -5.0015 -2.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4448 -3.9380 -3.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 2.5622 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2882 -5.0234 -3.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4409 2.6681 1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 -3.0144 3.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 3.6260 -3.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0171 1.3186 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2324 1.2719 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1325 0.1062 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 -1.1599 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4978 0.2689 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4710 -2.2636 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3497 -0.8345 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8363 -2.1008 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3920 1.1343 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4064 -1.0260 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 -0.2923 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 -1.1853 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9297 1.4671 4.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8949 -3.8967 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1836 -1.9905 -3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7703 4.2824 -2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8220 -5.8454 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2361 -3.9549 -4.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8630 1.0528 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2639 -5.8851 -4.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5387 3.5903 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9392 2.8058 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 1.8551 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5651 -0.1625 5.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 -4.0743 3.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0677 -2.4212 4.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3154 -2.7989 2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0173 3.5033 -3.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3184 3.4769 -4.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9418 4.6384 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3741 4.2998 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5998 0.4983 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6219 2.1351 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5610 -1.3377 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9156 1.2484 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0712 -3.2505 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4128 -0.7081 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4996 -2.9601 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
2 31 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 19 1 0 0 0 0
4 33 1 0 0 0 0
5 17 1 0 0 0 0
5 52 1 0 0 0 0
6 21 1 0 0 0 0
6 57 1 0 0 0 0
7 26 1 0 0 0 0
7 64 1 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 15 1 0 0 0 0
11 45 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 18 2 0 0 0 0
15 23 2 0 0 0 0
15 24 1 0 0 0 0
16 20 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
19 25 1 0 0 0 0
20 21 2 0 0 0 0
20 46 1 0 0 0 0
22 26 1 0 0 0 0
22 29 1 0 0 0 0
23 27 1 0 0 0 0
23 47 1 0 0 0 0
24 28 2 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 49 1 0 0 0 0
27 30 2 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 34 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 35 2 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
35 66 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 67 1 0 0 0 0
38 40 2 0 0 0 0
38 68 1 0 0 0 0
39 41 2 0 0 0 0
39 69 1 0 0 0 0
40 41 1 0 0 0 0
40 70 1 0 0 0 0
41 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[2,6-dihydroxy-3-[(2R,4R)-7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-4-methoxyphenyl]-3-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C33H30O8/c1-38-26-17-23(35)30(22(34)15-14-19-10-6-4-7-11-19)31(37)28(26)21-16-25(20-12-8-5-9-13-20)41-33-29(21)27(39-2)18-24(36)32(33)40-3/h4-15,17-18,21,25,35-37H,16H2,1-3H3/b15-14+/t21-,25-/m1/s1
4.3 InChlKey
VXTGJTRCSRGQGL-INGXWZIVSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C(=C1)O)C(=O)C=CC2=CC=CC=C2)O)C3CC(OC4=C(C(=CC(=C34)OC)O)OC)C5=CC=CC=C5
4.5 lsomeric SMILES
COC1=C(C(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)O)[C@H]3C[C@@H](OC4=C(C(=CC(=C34)OC)O)OC)C5=CC=CC=C5
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
