3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 73 0 1 0 0 0 0 0999 V2000
-4.1101 0.7379 -0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4554 -0.3863 0.7920 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0278 0.1346 2.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6978 1.1185 -1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0589 1.6001 -1.2043 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3286 0.3535 3.5250 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9334 3.8045 1.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7980 5.2094 -2.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8913 -5.2229 -0.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6454 -5.0157 -0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3582 0.3744 1.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5373 -1.5331 -0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9914 1.1390 1.3408 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9109 -0.0986 1.2966 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3969 -0.3774 -0.1335 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5308 0.7387 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4641 2.2053 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3957 0.3872 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0082 0.4125 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0523 0.7494 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 0.3232 -1.5665 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4740 1.9459 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9294 -0.7268 -0.5209 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1380 -0.0116 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2222 0.3641 2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2642 -1.6220 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9080 3.4944 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 -0.0083 2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 2.9575 -1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4311 -0.9398 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3500 4.4978 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 -2.8673 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6448 -1.5162 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3600 4.2294 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2181 -0.1785 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0211 -1.8967 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4744 -4.0106 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4416 -2.6594 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8565 -3.9067 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5986 -0.3749 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4015 -2.0928 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1904 -1.3319 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0983 1.6007 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4002 -0.9835 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5409 -0.5627 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6195 -0.4416 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7409 1.3422 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 0.0768 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 -1.6927 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1482 -0.3041 2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 0.2239 3.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7198 2.7455 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9171 5.4943 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6007 -2.9546 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1222 -0.5570 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 0.8453 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0157 1.5837 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3429 0.0664 4.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7675 0.5760 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4175 -2.4941 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5174 -2.5722 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6751 4.7352 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8495 -2.8414 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 4.8487 -2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 -5.9284 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1861 -5.7193 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7800 0.9829 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7668 -2.2325 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 51 1 0 0 0 0
4 20 1 0 0 0 0
4 56 1 0 0 0 0
5 21 1 0 0 0 0
5 57 1 0 0 0 0
6 25 1 0 0 0 0
6 58 1 0 0 0 0
7 27 1 0 0 0 0
7 62 1 0 0 0 0
8 34 1 0 0 0 0
8 64 1 0 0 0 0
9 37 1 0 0 0 0
9 65 1 0 0 0 0
10 39 1 0 0 0 0
10 66 1 0 0 0 0
11 40 1 0 0 0 0
11 67 1 0 0 0 0
12 42 1 0 0 0 0
12 68 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
15 26 1 0 0 0 0
15 45 1 0 0 0 0
16 20 2 0 0 0 0
16 25 1 0 0 0 0
17 22 1 0 0 0 0
17 27 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 24 2 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 29 2 0 0 0 0
23 30 1 0 0 0 0
23 49 1 0 0 0 0
24 28 1 0 0 0 0
25 28 2 0 0 0 0
26 32 2 0 0 0 0
26 33 1 0 0 0 0
27 31 1 0 0 0 0
28 50 1 0 0 0 0
29 34 1 0 0 0 0
29 52 1 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
31 34 2 0 0 0 0
31 53 1 0 0 0 0
32 37 1 0 0 0 0
32 54 1 0 0 0 0
33 38 2 0 0 0 0
33 55 1 0 0 0 0
35 40 1 0 0 0 0
35 59 1 0 0 0 0
36 41 2 0 0 0 0
36 60 1 0 0 0 0
37 39 2 0 0 0 0
38 39 1 0 0 0 0
38 61 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
4.2 InChl
InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1
4.3 InChlKey
GMISZFQPFDAPGI-CVJZBMGUSA-N
4.4 Canonical SMILES
C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)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 |
| 倒捻子 |
Mangosteen |
Garcinia mangostana |
| 蹲野桂皮 |
Obtuseleaf Cassia Bark, Wild Cinnamon Bark |
Cinnamomum bejolghota |
| 辐射松 |
Montery Pine |
Pinus radiata |
| 骨碎补 |
rhizome of Heartleaf Dryria |
Rhizoma Dryriae |
| 海州骨碎补 |
Squirrel’s Foot Fern |
Davallia mariesii |
| 可可 |
Cocoa |
Theobroma cacao |
| 毛杭子梢 |
Hairy Clovereshrub |
Campylotropis hirtella |
| 密蒙花 |
flower of Pale Butterflybush |
Flos Buddlejae |
| 欧洲七叶树 |
Horsechestnut |
Aesculus hippocastanum |
| 肉桂 |
Cassia Bark |
Cortex Cinmomi |
7. 相关靶点
8. 相关疾病
