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
-0.1113 -0.0406 0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3249 -1.2401 1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 -1.4394 -2.9329 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0761 -0.7877 0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1865 0.7080 1.9063 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9305 2.4709 -0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5644 3.0477 0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3520 0.8107 0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6052 -3.0614 0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9585 0.0020 -0.8088 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7383 -1.0163 -0.5961 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2038 -1.1862 -0.1684 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8744 -0.4389 -2.0088 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9862 0.6016 -1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4620 1.0121 0.2319 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0562 -2.3124 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2079 0.2470 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2561 0.1492 -0.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6728 -1.1260 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3473 2.0844 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 1.5835 0.1832 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1748 1.7828 -0.0931 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0123 0.6790 0.5539 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4531 -0.7028 0.1966 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1877 -1.8270 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8242 -0.4115 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6073 -2.1199 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0034 0.0443 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5058 0.8068 -2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5642 1.5433 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 1.5001 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9978 -2.2771 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5102 -3.1457 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2751 -2.5789 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4252 -0.0111 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6970 -1.2461 2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2924 -1.8986 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2379 1.6429 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8079 2.6472 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 2.8004 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4485 1.8367 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4395 -1.0036 -3.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3685 1.8391 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0284 0.8173 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5320 -0.8901 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 -1.7254 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -1.8434 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 2.2559 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 3.0255 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3532 0.6481 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0845 -3.7616 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 17 2 0 0 0 0
6 21 1 0 0 0 0
6 48 1 0 0 0 0
7 22 1 0 0 0 0
7 49 1 0 0 0 0
8 23 1 0 0 0 0
8 50 1 0 0 0 0
9 25 1 0 0 0 0
9 51 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aR,6S,7R,7aS)-6-hydroxy-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one
4.2 InChl
InChI=1S/C16H26O9/c1-6-7-3-10(19)16(2,14(7)23-5-8(6)18)25-15-13(22)12(21)11(20)9(4-17)24-15/h6-7,9-15,17,19-22H,3-5H2,1-2H3/t6-,7-,9-,10+,11-,12+,13-,14+,15+,16-/m1/s1
4.3 InChlKey
DPBCFTHDJGXWRI-ZYAMGDOSSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]2C[C@@H]([C@@]([C@H]2OCC1=O)(C)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
