3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
-1.9403 0.8405 -1.6146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1009 -0.6451 1.5293 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8042 0.9068 2.3337 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 -1.0655 -2.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7904 3.3013 2.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3712 -3.2267 -2.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6960 5.2282 -1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5471 -4.7010 1.3730 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2087 -3.3240 0.7012 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5702 3.2876 -0.5761 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5870 -0.1707 0.1954 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7832 0.2201 -0.3612 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6299 -0.3818 -0.9214 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7909 0.5341 0.7619 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0623 0.9129 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2899 -0.9209 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8621 -1.1742 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0750 1.2743 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8008 2.0276 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1822 -1.8952 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 1.9415 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5198 -1.7129 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0966 3.1758 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 -3.0095 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1358 -0.6311 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7131 -2.4398 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3224 1.6394 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0023 1.5861 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7860 3.0259 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3041 -2.6646 1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7395 4.2481 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4519 -3.9477 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0787 4.1759 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7739 -3.7782 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2605 -1.3537 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8377 -3.1623 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4967 2.3162 -1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1767 2.2629 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1114 -2.6193 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4238 2.6280 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4804 -2.7092 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 -1.0876 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 1.1045 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 -1.0265 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3311 1.2311 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3010 0.3398 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7311 -2.8878 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6385 1.4199 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8204 1.3108 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0575 2.9641 -2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5552 -2.5284 2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 5.1447 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8225 -4.8162 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2199 -0.8747 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7157 -4.1493 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6786 2.5946 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8949 2.5035 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 2.4907 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8804 -2.4774 -2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8564 5.0066 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6702 -4.4263 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5767 3.4607 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2392 -3.4083 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6839 -2.5456 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5813 -1.7907 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 23 1 0 0 0 0
5 58 1 0 0 0 0
6 24 1 0 0 0 0
6 59 1 0 0 0 0
7 33 1 0 0 0 0
7 60 1 0 0 0 0
8 34 1 0 0 0 0
8 61 1 0 0 0 0
9 39 1 0 0 0 0
9 41 1 0 0 0 0
10 40 1 0 0 0 0
10 62 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 24 2 0 0 0 0
21 29 2 0 0 0 0
22 30 2 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 35 1 0 0 0 0
25 46 1 0 0 0 0
26 36 2 0 0 0 0
26 47 1 0 0 0 0
27 37 1 0 0 0 0
27 48 1 0 0 0 0
28 38 2 0 0 0 0
28 49 1 0 0 0 0
29 33 1 0 0 0 0
29 50 1 0 0 0 0
30 34 1 0 0 0 0
30 51 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
32 34 2 0 0 0 0
32 53 1 0 0 0 0
35 39 2 0 0 0 0
35 54 1 0 0 0 0
36 39 1 0 0 0 0
36 55 1 0 0 0 0
37 40 2 0 0 0 0
37 56 1 0 0 0 0
38 40 1 0 0 0 0
38 57 1 0 0 0 0
41 63 1 0 0 0 0
41 64 1 0 0 0 0
41 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-3-[(2S,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C31H24O10/c1-39-19-8-4-15(5-9-19)31-27(29(38)25-21(36)11-18(34)13-23(25)41-31)26-28(37)24-20(35)10-17(33)12-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3/t26-,27+,30+,31-/m1/s1
4.3 InChlKey
QOPUSVUZHPIYER-VGGPVXIDSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O
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
