3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
0.6370 0.4724 1.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9609 1.8816 0.0902 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 -0.6795 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4813 -1.8366 -0.7159 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 2.6234 1.2660 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2567 1.7263 1.0297 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6051 0.1137 -1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6688 -2.4119 3.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4279 -2.5082 -2.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5041 0.9028 -0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7270 2.3937 -1.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6599 -0.3353 0.9903 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0492 -0.1818 0.3281 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5827 0.5123 0.2856 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1501 -1.3480 -0.6710 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4195 -1.8180 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7699 0.6073 0.1709 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2363 -2.3637 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2254 1.1665 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 1.2935 0.9642 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1850 1.3430 0.1665 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5224 -0.0247 -0.4276 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3130 -0.6126 -1.1585 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3893 -2.5347 1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 2.0724 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5885 -2.0269 -1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5424 1.5731 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7272 -0.0531 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8027 -0.3121 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4098 0.0815 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8284 -1.0805 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5089 1.2305 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2274 -3.4065 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0375 0.7857 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1360 2.1081 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 -0.7014 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0364 0.0050 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3722 -3.6015 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6075 -2.1312 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3606 3.0858 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 -2.7012 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4233 -2.0475 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4947 -2.5987 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 3.0921 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3147 1.0736 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3168 0.7016 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0308 -2.8905 3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6234 -3.4104 -2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4040 1.1484 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 20 1 0 0 0 0
5 44 1 0 0 0 0
6 21 1 0 0 0 0
6 45 1 0 0 0 0
7 22 1 0 0 0 0
7 46 1 0 0 0 0
8 24 1 0 0 0 0
8 47 1 0 0 0 0
9 26 1 0 0 0 0
9 48 1 0 0 0 0
10 27 1 0 0 0 0
10 49 1 0 0 0 0
11 27 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 25 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 26 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
4.2 InChl
InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8-,9-,10+,11-,12+,13-,15+,16+/m1/s1
4.3 InChlKey
ZVXWFPTVHBWJOU-AWQYILTISA-N
4.4 Canonical SMILES
C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO
4.5 lsomeric SMILES
C1=C([C@@H]2[C@H]([C@@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO
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 |
| 鸡矢藤 |
Paederiae Scandentis Herba |
- |
| 金果揽 |
Tinosporae Radix |
- |
| 龙胆 |
Gentiae Radix Et Rhozima |
- |
7. 相关靶点
8. 相关疾病
