3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-0.8412 1.1095 0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1407 0.9191 0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 0.4747 -0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3860 -1.5131 1.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5309 4.5027 0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8419 -2.4015 0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9904 0.2597 -0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 4.9360 0.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 2.8701 -0.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0261 -2.0940 -0.9064 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9399 -1.2984 -0.0557 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1090 2.1341 -0.1383 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3847 3.4775 0.4040 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4242 -1.3153 -0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7708 3.8094 -0.1490 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0602 0.0290 0.4925 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7293 2.6299 0.0156 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2178 0.1530 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 1.7257 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 1.3276 -0.4767 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6243 -2.2992 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 -0.9900 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4468 -2.0731 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3484 -2.7091 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4403 -2.4310 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 -3.7158 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3468 -3.4376 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2541 -4.0801 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2470 2.1751 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 3.4602 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0750 -1.3563 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7117 4.1146 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9721 -0.0415 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0410 2.5370 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1610 0.5292 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1965 0.3269 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3225 1.6227 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 2.4823 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 1.3505 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4228 -3.3251 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3004 -2.1831 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0673 -0.7881 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 4.5208 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1657 -3.2207 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 5.6624 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6556 2.9564 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3045 -0.9772 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 -1.2011 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4385 -2.7469 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5755 -2.4318 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5230 -1.9356 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1834 -4.2157 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1253 -3.7209 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9602 -4.8637 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 11 1 0 0 0 0
4 42 1 0 0 0 0
5 13 1 0 0 0 0
5 43 1 0 0 0 0
6 14 1 0 0 0 0
6 44 1 0 0 0 0
7 20 1 0 0 0 0
7 22 1 0 0 0 0
8 15 1 0 0 0 0
8 45 1 0 0 0 0
9 17 1 0 0 0 0
9 46 1 0 0 0 0
10 21 1 0 0 0 0
10 49 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-phenylmethoxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1
4.3 InChlKey
NJMQSVWMCODQIP-FQXXIRCGSA-N
4.4 Canonical SMILES
C1C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)(CO)O
4.5 lsomeric SMILES
C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)O)O)O)O)(CO)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 |
| 板蓝根 |
Root of Dyers Woad. |
Radix Isatidis seu Baphicacanthi |
| 北沙参 |
root of Coastal Glehnia |
Radix Glehniae |
| 苍术 |
Rhizome of Swordlike Atractylodes |
Rhizoma Atractylodis |
| 胡荽子 |
Coriander Seed |
Coriandrum sativum |
| 石落子 |
Dill Fruit |
Anethum graveolens |
| 夕阳接骨木 |
Black Elder |
Sambucus nigra |
| 圆叶鹅掌柴 |
Roundleaf Schefflera |
Schefflera rotundifolia |
7. 相关靶点
8. 相关疾病
