3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
0.9064 1.7615 1.2087 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 -1.3710 0.8997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4807 -2.2692 -0.5323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2072 0.2644 -0.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1481 3.2026 -0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5495 -2.8133 1.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8898 -1.1058 0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7030 0.6087 -1.4275 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0280 -1.5261 0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3943 -2.4501 -1.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8060 2.1166 -2.3185 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2131 -0.6694 1.2317 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5619 -0.4784 0.4907 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9192 0.6079 2.0553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1241 -1.0912 0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6070 0.8631 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1878 2.0220 0.6402 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7900 -1.6124 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2289 -1.0987 0.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5143 -1.4135 0.8449 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3873 0.5977 2.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7476 -1.0269 0.0318 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6261 0.3945 -0.5192 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7964 -2.4012 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2805 0.5857 -1.2281 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1453 -1.9214 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0698 2.0254 -1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 4.3718 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1733 5.5898 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4068 -1.7630 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3251 -1.5000 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3360 -0.4636 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7235 0.7328 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0028 -0.2786 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6121 1.0529 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 0.8338 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 2.1423 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1576 -1.7485 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5138 -0.9017 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3950 1.4319 3.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 -0.3293 3.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2545 0.7607 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9235 -1.7456 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7361 1.1179 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9216 -3.2584 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2066 -0.0648 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0654 2.7097 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8428 2.3364 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5427 -3.2873 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3770 4.3976 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 4.3771 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7701 -0.4677 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5899 -0.0007 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0042 5.5755 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2496 5.6001 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2279 6.5108 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6896 3.0414 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0061 -1.4035 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 -2.8345 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6964 -1.2115 -1.1655 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 15 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 17 1 0 0 0 0
5 28 1 0 0 0 0
6 20 1 0 0 0 0
6 49 1 0 0 0 0
7 22 1 0 0 0 0
7 52 1 0 0 0 0
8 23 1 0 0 0 0
8 53 1 0 0 0 0
9 26 1 0 0 0 0
9 30 1 0 0 0 0
10 26 2 0 0 0 0
11 27 1 0 0 0 0
11 57 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
14 21 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 24 2 0 0 0 0
18 26 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,3S,4aS,8S,8aS)-3-ethoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
4.2 InChl
InChI=1S/C19H30O11/c1-4-26-12-5-9-10(17(24)25-3)7-27-18(13(9)8(2)28-12)30-19-16(23)15(22)14(21)11(6-20)29-19/h7-9,11-16,18-23H,4-6H2,1-3H3/t8-,9+,11+,12-,13+,14+,15-,16+,18-,19-/m0/s1
4.3 InChlKey
IRKFOLIBBQDADK-HWCWTJPSSA-N
4.4 Canonical SMILES
CCOC1CC2C(C(O1)C)C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
CCO[C@@H]1C[C@H]2[C@@H]([C@@H](O1)C)[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
