3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 1 0 0 0 0 0999 V2000
1.8533 0.3180 -1.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 0.3634 -1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 1.8885 2.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5358 1.4144 2.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 3.6877 1.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9914 2.0399 2.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0661 3.6925 -2.4034 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0949 1.5728 -0.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5640 -3.8459 1.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3767 -5.6528 0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5056 0.2213 0.5197 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7905 0.7456 -0.1024 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3605 -0.5536 -0.5019 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4006 -0.2054 -1.1494 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2809 1.4021 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8203 1.1312 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 -1.4386 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6626 -1.6667 -0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3086 1.9838 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2136 1.2153 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 1.4216 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5088 0.8443 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 3.1091 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2228 1.6875 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 -2.1640 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 -2.6336 -1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 -1.5224 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 -2.0395 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 2.0056 -1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8138 0.9777 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9637 3.6772 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5278 1.8013 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1633 3.1294 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8223 1.4514 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3075 -2.9730 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8412 -3.9729 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7711 -2.3316 1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2044 -3.3789 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 -3.0569 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 -4.3456 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2589 -0.4330 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 1.6960 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7585 -1.2977 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7079 -0.2049 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0897 -2.1108 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3686 -2.3560 -2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1620 -0.9792 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 -1.3307 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 1.5747 -2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0420 0.7010 -2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5323 4.5520 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3174 2.1669 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9149 -3.5363 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7920 -4.7215 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9554 -2.3880 2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 -3.6569 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 3.1663 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0693 1.8669 2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 3.1867 -3.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1182 1.2869 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5930 -3.7845 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5690 -5.7292 1.0454 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 57 1 0 0 0 0
6 24 1 0 0 0 0
6 58 1 0 0 0 0
7 33 1 0 0 0 0
7 59 1 0 0 0 0
8 34 1 0 0 0 0
8 60 1 0 0 0 0
9 39 1 0 0 0 0
9 61 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 41 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 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 27 1 0 0 0 0
18 26 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 45 1 0 0 0 0
26 36 1 0 0 0 0
26 46 1 0 0 0 0
27 37 2 0 0 0 0
27 47 1 0 0 0 0
28 38 2 0 0 0 0
28 48 1 0 0 0 0
29 33 1 0 0 0 0
29 49 1 0 0 0 0
30 34 1 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 34 2 0 0 0 0
32 52 1 0 0 0 0
35 39 2 0 0 0 0
35 53 1 0 0 0 0
36 40 2 0 0 0 0
36 54 1 0 0 0 0
37 39 1 0 0 0 0
37 55 1 0 0 0 0
38 40 1 0 0 0 0
38 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26-,29-,30+/m1/s1
4.3 InChlKey
RNQBLQALVMHBKH-JQYHKRKISA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
4.5 lsomeric SMILES
C1=CC(=CC=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)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
