3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-1.0667 -0.6889 0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0127 1.3865 0.9758 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6295 0.9391 0.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3488 0.5613 -2.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 -3.9881 -0.6601 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 -2.6898 0.3468 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7529 -1.6650 0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1632 0.7597 -0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8537 -2.8462 1.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 1.9151 0.5933 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8841 3.4272 -0.9571 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3034 3.7865 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3244 -0.6518 0.5214 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5429 0.2096 0.1457 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4249 -1.8876 -0.3860 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0074 0.1223 0.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9977 -1.3902 -1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7041 -0.1120 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3133 1.6525 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2695 -0.4340 0.0512 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3646 -1.3327 0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3161 -2.9402 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7259 -1.0161 0.0059 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0054 0.4868 0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8159 1.2669 -0.5419 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1305 2.1269 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4331 2.5932 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0233 2.7738 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 -5.0697 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7792 2.7046 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3746 -0.9190 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4217 -0.1819 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4459 -2.3599 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1204 0.3178 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7062 -2.0718 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 -1.1363 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0929 -0.6775 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 -1.2354 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7881 -1.4163 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2229 0.8054 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6535 1.0264 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9455 3.1496 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1316 3.0855 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9022 3.1055 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9721 -2.7965 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6039 -1.4336 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9770 0.4869 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2751 -4.7235 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2479 -5.8373 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8459 -5.5027 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1091 3.1202 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9126 3.1548 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7403 3.4763 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6273 2.0454 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 29 1 0 0 0 0
6 21 1 0 0 0 0
6 45 1 0 0 0 0
7 23 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 22 2 0 0 0 0
10 27 1 0 0 0 0
10 30 1 0 0 0 0
11 28 1 0 0 0 0
11 51 1 0 0 0 0
12 27 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 33 1 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
17 36 1 0 0 0 0
19 26 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 28 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl (1R,4aR,7R,7aR)-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4,7-dicarboxylate
4.2 InChl
InChI=1S/C18H24O12/c1-26-15(24)6-3-8(20)10-7(16(25)27-2)5-28-17(11(6)10)30-18-14(23)13(22)12(21)9(4-19)29-18/h5-6,9-14,17-19,21-23H,3-4H2,1-2H3/t6-,9-,10-,11+,12-,13+,14-,17-,18+/m1/s1
4.3 InChlKey
USONHTFDCJKLKO-PHAJAEPKSA-N
4.4 Canonical SMILES
COC(=O)C1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)[C@@H]1CC(=O)[C@@H]2[C@H]1[C@H](OC=C2C(=O)OC)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
