3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-3.2112 0.7553 -0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0245 -0.4481 0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 -0.5665 1.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0223 3.1214 0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9284 2.9472 -1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2888 0.4474 -0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 1.9882 2.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7079 2.0840 -1.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5876 0.3347 0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7177 -2.3943 1.9005 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6102 -1.1165 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0096 2.6268 -0.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3977 3.6651 -0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0098 0.6077 0.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3492 -5.7328 -0.5580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1927 0.7186 0.2429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2843 1.9320 0.0402 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3774 -0.5765 0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5082 0.8563 -0.1668 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4103 1.6085 -1.1451 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0604 1.8586 0.9547 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8600 1.6306 -0.6601 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3261 0.2348 -0.2456 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3147 -0.4170 0.7001 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6520 0.5156 0.8056 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2099 -1.8098 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6996 -1.8546 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6522 0.2861 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2470 -0.9194 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4938 1.5038 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9411 1.2880 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 -2.1808 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4253 -0.0170 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8195 2.3709 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7936 -0.2482 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 -2.7797 -1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 -2.7764 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1878 2.1372 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6740 0.8304 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5247 -3.9733 -1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2952 -3.9700 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0506 -4.5685 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 0.7664 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 1.9896 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 -0.7013 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4621 1.4318 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3571 1.1617 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6022 2.7012 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9794 2.3456 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4650 -0.3753 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2417 0.1425 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 0.4265 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5789 -2.7047 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0083 -1.9703 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 -1.7251 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7363 -2.4807 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6648 -1.9117 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 3.1035 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0011 2.8994 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3423 2.0029 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6210 2.0731 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9765 -0.5552 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8707 -2.3829 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1748 -1.2653 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6066 -2.3275 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 -2.3230 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8728 2.9791 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 -4.4292 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9277 -4.4283 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4347 3.7057 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4694 1.4638 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2735 -6.0031 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 58 1 0 0 0 0
5 20 1 0 0 0 0
5 59 1 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
7 21 1 0 0 0 0
7 60 1 0 0 0 0
8 22 1 0 0 0 0
8 61 1 0 0 0 0
9 23 1 0 0 0 0
9 62 1 0 0 0 0
10 27 1 0 0 0 0
10 63 1 0 0 0 0
11 29 1 0 0 0 0
11 33 1 0 0 0 0
12 30 2 0 0 0 0
13 34 1 0 0 0 0
13 70 1 0 0 0 0
14 39 1 0 0 0 0
14 71 1 0 0 0 0
15 42 1 0 0 0 0
15 72 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 26 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
32 36 2 0 0 0 0
32 37 1 0 0 0 0
33 35 2 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 64 1 0 0 0 0
36 40 1 0 0 0 0
36 65 1 0 0 0 0
37 41 2 0 0 0 0
37 66 1 0 0 0 0
38 39 2 0 0 0 0
38 67 1 0 0 0 0
40 42 2 0 0 0 0
40 68 1 0 0 0 0
41 42 1 0 0 0 0
41 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1
4.3 InChlKey
ZCSDEGFPWXFQLB-WRHRXROUSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 |
| 长梗郁李仁 |
Longpedicel Chinese Buscherry Seed |
Prunus japonica var. nakaii |
| 凤尾爬山虎 |
Mary Arthromeris |
Arthromeris mairei [Syn. Polypodium mairei ] |
| 雷丸 |
Thunder Ball |
omphalia |
| 木棉花 |
Flower of Common Bombax |
Flos Gossampini |
| 蔷薇根 |
Japanese Rose Root |
Rosa multiflora |
| 水龙骨 |
Japanese Polypody |
Polypodium niponicum |
| 太子参 |
Heterophylly Falsestarwort Root |
Radix Pseudostellariae |
| 桃 |
Peach |
Prunus persica |
| 桃花 |
Peach Flower Equivalent plant: SHAN TAO HUA |
Prunus persica |
| 郁李仁 |
Chinese Dwarf Cherry Seed |
Semen Pruni |
7. 相关靶点
8. 相关疾病
