3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-3.0959 0.5421 -0.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3044 -0.6608 0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4710 -0.3650 2.5423 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6733 0.6050 0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0920 -1.9970 1.9442 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0035 1.7603 -2.9738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3515 0.1864 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7509 -3.0834 -0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8411 -1.6166 -0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9931 2.9558 0.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9097 -0.5720 1.2452 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2752 0.6302 0.3744 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3936 -0.7276 1.3655 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4992 0.6015 -0.9444 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7165 -0.6520 -0.0029 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7590 1.8513 -1.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6126 -1.0484 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8537 -1.0494 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6013 -2.1536 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6961 0.2994 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5795 -0.7735 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0530 -2.0865 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9396 -0.6004 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 1.5548 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5279 1.7318 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4104 0.6564 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0378 4.0112 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3681 -1.4892 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0663 1.5581 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9818 0.0330 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7787 -0.2731 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0002 -1.5277 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4333 2.7510 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8173 1.9478 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0694 0.4353 2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8670 -0.2083 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4492 -2.6875 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8401 -0.3453 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9547 -2.0429 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1804 2.5667 -3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1812 -3.1068 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 2.3519 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4676 0.8006 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4001 -2.4363 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5809 4.9112 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 3.8091 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5802 4.2301 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
4 12 1 0 0 0 0
4 36 1 0 0 0 0
5 13 1 0 0 0 0
5 37 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 22 2 0 0 0 0
9 23 1 0 0 0 0
9 44 1 0 0 0 0
10 25 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 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 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 24 2 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 26 2 0 0 0 0
26 43 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]chromen-4-one
4.2 InChl
InChI=1S/C17H20O10/c1-24-7-2-9(19)13-10(20)3-8(26-11(13)4-7)6-25-17-16(23)15(22)14(21)12(5-18)27-17/h2-4,12,14-19,21-23H,5-6H2,1H3/t12-,14-,15+,16-,17-/m1/s1
4.3 InChlKey
UIKLIOIWCUSJML-USACIQFYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(=CC2=O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
4.5 lsomeric SMILES
-
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 |
| 萹蓄 |
all-grass of common knotgrass |
Herba Polygoni Avicularis |
| 柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
7. 相关靶点
8. 相关疾病
