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
0.8557 0.9080 -0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 -0.9862 -0.9681 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3425 -0.3965 0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5636 3.6359 0.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 1.4128 -2.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 1.2549 -1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8841 -1.2178 0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8646 -1.5342 0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4844 -2.5591 2.4214 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3309 -2.2988 -1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5008 1.0215 -0.0557 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7102 0.1769 0.3734 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8207 1.2244 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 0.1310 -0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1507 2.4282 1.0820 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6681 2.2004 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7992 -1.0105 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 0.1254 -0.5626 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1817 1.0289 -1.0471 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5289 0.3081 -0.9931 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7376 -0.3742 0.3589 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5149 -1.2129 0.7386 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6952 -1.4962 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 2.8832 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0679 -1.6930 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6511 -1.8093 2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1536 -2.1510 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6512 1.3995 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5700 -0.1962 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 0.9014 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1667 1.4758 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0679 -0.2593 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3890 2.4575 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9067 -0.6972 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2156 1.9517 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6202 -0.4136 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9352 0.3832 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3681 -2.0396 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6735 -2.3548 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9584 3.6894 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3427 2.6598 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5304 3.6921 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 -2.4703 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 -1.0199 2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 0.6069 -2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5173 1.9213 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7133 -1.9020 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -2.9252 3.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7238 -1.7250 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0482 -3.2337 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6874 -1.9491 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 19 1 0 0 0 0
5 45 1 0 0 0 0
6 20 1 0 0 0 0
6 46 1 0 0 0 0
7 21 1 0 0 0 0
7 47 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
9 26 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 14 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 17 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
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 24 2 0 0 0 0
17 23 2 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 26 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
26 43 1 0 0 0 0
26 44 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
methyl (1S,4aR,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C17H24O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5,7,9-14,16-22H,1,3-4H2,2H3/t7-,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1
4.3 InChlKey
AFFNBNJOIDYUQN-AWIABQCKSA-N
4.4 Canonical SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@H]1C[C@@H](C2=C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
