3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.4629 -0.4206 0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5681 0.5893 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 -0.8279 -1.7970 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7834 3.0102 1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 -2.9757 0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4416 -2.9365 1.1464 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9802 -0.7756 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4214 4.2460 0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8531 2.8658 -0.6755 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 -1.7377 1.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5604 -2.4880 -1.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5449 0.1848 0.3064 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4027 0.9667 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 1.2320 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9560 2.5867 0.3768 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6160 2.2895 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 0.1767 -0.8784 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8342 -0.5905 -0.1765 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4170 -1.8083 0.5401 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9117 -1.9486 0.2607 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6447 -0.6250 0.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9379 0.5153 -0.2581 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7985 -1.0406 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7356 3.3970 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9490 -1.4420 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 1.8728 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0002 -1.8430 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5230 -2.4728 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2849 -0.0986 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3572 1.0778 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2502 1.1723 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5067 3.3530 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3619 0.8456 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8992 -0.7672 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2296 -1.7397 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0861 -2.3256 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6992 -0.4093 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 0.3559 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2037 3.0305 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2466 3.9877 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1041 -2.2975 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4989 2.1115 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6172 1.9021 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6683 3.1092 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8845 -3.0505 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3140 -2.6242 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9434 -0.9258 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1363 4.9635 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2678 3.7210 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3679 -3.5430 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3935 -2.1162 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6969 -2.3050 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 44 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 24 1 0 0 0 0
8 48 1 0 0 0 0
9 26 1 0 0 0 0
9 49 1 0 0 0 0
10 27 1 0 0 0 0
10 28 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 23 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 30 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 24 1 0 0 0 0
17 33 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 25 2 0 0 0 0
23 27 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,6S)-6-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C17H24O11/c1-25-15(24)8-5-26-16(11-6(8)2-9(20)7(11)3-18)28-17-14(23)13(22)12(21)10(4-19)27-17/h5-6,9-10,12-14,16-23H,2-4H2,1H3/t6-,9+,10-,12-,13+,14-,16+,17+/m1/s1
4.3 InChlKey
IWDXNCIWSRAIAR-OCGKWZSUSA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C2=C(C(CC12)O)CO)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=CO[C@H](C2=C([C@H](C[C@H]12)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
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