3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-0.5910 -0.0361 0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7407 0.7518 0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1570 1.0925 -1.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6434 -0.6358 -0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 -2.6858 0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3767 -2.9585 0.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8976 -0.9435 -0.5094 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3424 -1.6813 1.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 2.8887 -0.7885 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5223 -0.7636 -2.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3476 0.3624 0.5564 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3070 1.4407 0.9444 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0101 1.1675 0.1903 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8289 -0.3257 0.0479 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3847 -1.6166 0.6491 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7849 -1.9205 0.1160 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7637 0.6514 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6884 -0.6902 0.2012 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9957 0.5351 -0.3997 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3517 0.1245 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6850 -0.4702 0.5928 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7474 2.8578 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 0.4984 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8299 1.7996 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5283 -0.4665 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8682 3.7769 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1841 -2.7530 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0187 -0.5792 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1116 1.3139 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6996 1.9975 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6474 -0.4740 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 -1.5522 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7284 -2.3003 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1312 1.5975 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7682 0.7285 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9562 -0.5066 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 0.3981 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7148 -0.2024 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 3.1544 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 0.3995 -2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9955 2.0244 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7996 1.7192 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8817 -3.5029 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2675 -3.1193 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6706 -1.1013 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1923 4.7838 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6491 3.5457 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2636 2.9472 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9483 -3.6211 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2385 -2.4994 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0004 -3.0254 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 16 1 0 0 0 0
6 44 1 0 0 0 0
7 18 1 0 0 0 0
7 45 1 0 0 0 0
8 21 1 0 0 0 0
8 27 1 0 0 0 0
9 24 1 0 0 0 0
9 48 1 0 0 0 0
10 25 2 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 24 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 38 1 0 0 0 0
22 26 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aS,5R,6S)-5-ethenyl-3-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
4.2 InChl
InChI=1S/C17H24O10/c1-3-7-8-4-11(23-2)26-15(22)9(8)6-24-16(7)27-17-14(21)13(20)12(19)10(5-18)25-17/h3,6-8,10-14,16-21H,1,4-5H2,2H3/t7-,8+,10-,11+,12-,13+,14-,16+,17+/m1/s1
4.3 InChlKey
RAYZRCGMIDUTKS-RJFLBQOQSA-N
4.4 Canonical SMILES
COC1CC2C(C(OC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O)C=C
4.5 lsomeric SMILES
CO[C@@H]1C[C@H]2[C@H]([C@@H](OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C
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 |
| 鸡子木 |
Racemose Adina |
Sinoadina racemosa [Syn. Adina racemosa ] |
| 琉球蛇根草 |
Liukiu Ophiorrhiza |
Ophiorrhiza liukiuensis |
7. 相关靶点
8. 相关疾病
