3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
0.4010 -2.6542 0.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2171 1.2912 -0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4661 -0.5512 -2.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4209 -1.6596 -2.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9534 -1.1546 -3.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4882 2.9468 -1.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 -3.9962 0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6687 4.5043 -0.8001 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9487 -2.4084 3.8086 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7318 0.9109 0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2889 2.8274 2.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8511 -1.3280 -1.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4637 -1.5162 0.4652 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8087 -0.1702 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4201 -1.1664 -1.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6658 -1.7551 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6176 -1.8667 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4528 1.1240 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5343 -2.5863 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0530 -0.4032 -1.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3398 2.1793 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8120 -1.8444 -2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9133 -0.9001 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5160 -2.8290 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9397 0.6547 -2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5866 1.9501 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6369 -3.3142 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9397 3.5333 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9175 -2.5570 -1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8289 -3.2948 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1669 2.5677 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0174 -1.1204 3.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 -3.0491 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5998 3.6608 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8710 -2.1949 3.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5107 2.6330 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5044 1.7335 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7943 3.5947 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7736 1.7952 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 3.6565 2.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 2.7567 1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2559 -2.2719 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 -0.6633 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2583 -0.0581 2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 -3.5155 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9064 0.4583 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5721 -3.8889 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8460 -2.5396 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2079 -0.4509 4.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 -3.8916 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2926 4.6593 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1695 -2.2887 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1659 -0.6169 -3.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2860 2.5757 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 0.9861 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0448 4.2989 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6444 -3.8703 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4282 -3.1925 3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 4.4072 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5450 1.0972 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2979 3.5519 3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 31 1 0 0 0 0
3 15 2 0 0 0 0
4 20 1 0 0 0 0
4 52 1 0 0 0 0
5 22 1 0 0 0 0
5 53 1 0 0 0 0
6 26 1 0 0 0 0
6 54 1 0 0 0 0
7 30 1 0 0 0 0
7 57 1 0 0 0 0
8 28 2 0 0 0 0
9 35 1 0 0 0 0
9 58 1 0 0 0 0
10 39 1 0 0 0 0
10 60 1 0 0 0 0
11 41 1 0 0 0 0
11 61 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 21 2 0 0 0 0
19 27 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
23 32 1 0 0 0 0
23 44 1 0 0 0 0
24 33 2 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
27 30 1 0 0 0 0
27 47 1 0 0 0 0
28 34 1 0 0 0 0
29 30 2 0 0 0 0
29 48 1 0 0 0 0
31 34 2 0 0 0 0
31 36 1 0 0 0 0
32 35 2 0 0 0 0
32 49 1 0 0 0 0
33 35 1 0 0 0 0
33 50 1 0 0 0 0
34 51 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 55 1 0 0 0 0
38 40 2 0 0 0 0
38 56 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m0/s1
4.3 InChlKey
GFWPWSNIXRDQJC-LMSSTIIKSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)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)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 山竹子 |
Manyflower Garcinia |
Garcinia multiflora |
| 藤黄 |
Gamboge Tree Resin |
Garcinia morella |
| 天山竹子 |
Dulcin Garcinia |
Garcinia dulcis |
7. 相关靶点
8. 相关疾病
