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
-0.8195 -2.5286 -0.6691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1931 1.2907 0.3652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6559 -0.5500 2.9263 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0973 -2.0194 2.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6115 2.4679 2.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9370 4.2486 1.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1891 -0.9142 3.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4330 -3.4366 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5161 -2.7081 -3.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0066 3.4302 -2.4062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 -1.3901 1.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1550 -1.4883 -0.4766 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6367 -0.3413 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4112 0.9931 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6771 -1.1306 1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 2.4848 -0.4322 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3958 1.9516 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3226 -1.8149 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9410 -1.6910 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7241 3.6755 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8552 -0.7192 1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9363 -2.3746 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1099 3.3720 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6174 1.5751 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8448 0.2360 2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1782 2.7381 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1234 -1.5748 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 -0.9577 -2.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0715 -2.9723 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1081 -2.9739 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2968 -2.1582 1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2884 -2.8608 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3549 3.3222 -2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2881 2.3866 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7198 -1.2581 -3.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1444 -3.2727 -2.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4685 -2.4157 -3.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6414 3.5552 -2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5746 2.6195 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7514 3.2038 -1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9053 -2.3767 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3207 -0.5722 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8809 2.2918 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 3.8748 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 4.5759 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7955 -0.0565 2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0732 -0.0523 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8290 -3.6580 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 -3.5194 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2193 -2.0721 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4981 3.6017 -2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1772 1.9405 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9677 -0.5864 -4.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7188 -4.1784 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 -2.0914 2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3723 3.3494 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7728 4.0107 -3.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4309 2.3426 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3503 -0.4657 3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2457 -3.8805 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -3.5431 -3.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6527 3.1261 -1.7458 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
(2R)-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-/m1/s1
4.3 InChlKey
MXEIKUWMKSYEII-KBKXWFDOSA-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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 山竹子 |
Manyflower Garcinia |
Garcinia multiflora |
7. 相关靶点
8. 相关疾病
