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
-0.1786 -0.9750 0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1177 -1.8786 -1.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0174 0.6393 1.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3509 0.6124 -0.4092 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 -2.4917 1.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4721 -2.0328 -0.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0065 0.7985 -0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6521 3.2911 -0.9476 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5913 -0.5980 0.3183 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9572 -1.0400 -1.1149 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6906 0.4408 0.6256 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3556 0.2689 -1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 1.1311 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1900 0.0196 0.5132 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8947 -1.8065 -1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3015 1.3935 1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1246 -0.4241 0.5431 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1423 -1.5502 0.3618 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0665 1.4075 2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5744 -1.0166 0.3979 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7364 0.1963 -0.5184 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6330 1.2246 -0.2585 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7045 2.3900 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 -1.4442 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5923 -0.0934 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4758 0.7891 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0565 0.1133 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0806 1.1948 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6057 2.1542 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 0.7960 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 -2.7100 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2865 -2.1417 -2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0041 -1.2018 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0599 2.0536 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2081 -0.0240 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9558 -2.0876 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4147 -2.0775 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8766 -0.7745 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7776 2.0319 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7174 -0.1282 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7061 1.6335 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 2.9238 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5682 2.0416 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1246 -2.0349 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2178 -2.2826 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0284 1.1025 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7136 4.0215 -1.5867 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 10 1 0 0 0 0
2 37 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 18 1 0 0 0 0
5 44 1 0 0 0 0
6 20 1 0 0 0 0
6 45 1 0 0 0 0
7 21 1 0 0 0 0
7 46 1 0 0 0 0
8 23 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,7S,7aS)-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C15H24O8/c1-15(20)4-2-7-3-5-21-13(9(7)15)23-14-12(19)11(18)10(17)8(6-16)22-14/h3,5,7-14,16-20H,2,4,6H2,1H3/t7-,8-,9-,10-,11+,12-,13+,14+,15+/m1/s1
4.3 InChlKey
BBBYCKMTZMMVAZ-RICUOZJWSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2)O[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
7. 相关靶点
8. 相关疾病
