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
0.4732 -2.6885 0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 1.3080 -0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 -0.3062 -2.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1921 -1.4503 -2.4382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3022 3.1053 -1.7572 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6129 4.5399 -0.3897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2115 -0.8908 -3.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0030 -3.9951 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0266 -2.6809 3.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2979 2.6633 2.7732 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 -1.2283 -1.0838 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3827 -1.5378 0.3964 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6426 -0.0527 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3054 1.2051 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 -1.0053 -1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 2.6457 -0.1072 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1945 2.2737 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 -1.8441 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7843 -1.7492 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 3.6256 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8502 -0.2317 -1.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6428 -2.5631 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8595 3.5781 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4036 2.0969 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7260 0.8417 -2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7247 2.6505 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0131 -1.6726 -1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9270 -1.0780 2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4643 -2.8902 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7220 -3.3294 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0945 -2.4248 -1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9481 -3.2557 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 2.9749 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7330 2.3306 2.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0705 -1.3595 3.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6080 -3.1718 1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9111 -2.4064 2.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1166 2.9791 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9340 2.3349 2.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1259 2.6592 2.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 -2.1292 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 -0.7225 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6237 2.9232 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 4.6460 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8429 3.3762 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6657 0.6950 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2827 -0.2582 2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2402 -3.5041 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6050 -3.9748 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0524 -2.3702 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 3.2253 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 2.0624 2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2957 -0.7554 3.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 -3.9898 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 -1.3842 -2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0719 2.7721 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0418 3.2319 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 2.0806 3.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 -0.3395 -3.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7249 -4.5108 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0800 -2.0540 4.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 2.4188 3.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 15 2 0 0 0 0
4 21 1 0 0 0 0
4 55 1 0 0 0 0
5 24 1 0 0 0 0
5 56 1 0 0 0 0
6 23 2 0 0 0 0
7 27 1 0 0 0 0
7 59 1 0 0 0 0
8 32 1 0 0 0 0
8 60 1 0 0 0 0
9 37 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 18 1 0 0 0 0
12 42 1 0 0 0 0
13 14 2 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
16 43 1 0 0 0 0
17 23 1 0 0 0 0
17 24 2 0 0 0 0
18 28 2 0 0 0 0
18 29 1 0 0 0 0
19 22 1 0 0 0 0
19 27 2 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 25 2 0 0 0 0
22 30 2 0 0 0 0
24 25 1 0 0 0 0
25 46 1 0 0 0 0
26 33 2 0 0 0 0
26 34 1 0 0 0 0
27 31 1 0 0 0 0
28 35 1 0 0 0 0
28 47 1 0 0 0 0
29 36 2 0 0 0 0
29 48 1 0 0 0 0
30 32 1 0 0 0 0
30 49 1 0 0 0 0
31 32 2 0 0 0 0
31 50 1 0 0 0 0
33 38 1 0 0 0 0
33 51 1 0 0 0 0
34 39 2 0 0 0 0
34 52 1 0 0 0 0
35 37 2 0 0 0 0
35 53 1 0 0 0 0
36 37 1 0 0 0 0
36 54 1 0 0 0 0
38 40 2 0 0 0 0
38 57 1 0 0 0 0
39 40 1 0 0 0 0
39 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-8-[(2S,3R)-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)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-11,22,27,29,31-36H,12H2/t22-,27-,29+/m0/s1
4.3 InChlKey
MXEIKUWMKSYEII-DETITRACSA-N
4.4 Canonical SMILES
C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O
4.5 lsomeric SMILES
C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)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
