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
-0.2426 0.3897 1.5034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6029 -0.0129 -0.6618 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8270 0.2235 -1.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 2.5282 -1.8694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6562 0.8669 0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8321 -2.5335 -1.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 -2.4548 -0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6998 -2.2756 -1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0103 -0.5806 0.2744 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2426 -2.4489 2.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8065 2.7676 1.6301 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4466 1.2313 -0.4974 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4767 0.0728 -0.3947 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1874 2.4537 0.0848 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8446 0.7724 -0.2023 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6016 2.2569 -0.4722 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1069 0.9065 0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1747 -0.8353 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5576 3.7840 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1656 -0.6176 1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8834 -0.3246 -0.1140 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5709 -1.3122 -1.0567 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0113 -1.5848 -0.6225 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0272 -1.9988 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7608 -0.2822 -0.3429 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9451 0.6267 0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6193 1.9804 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3619 -3.5988 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2565 1.4108 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4455 -0.5030 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 2.3883 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2042 0.6610 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3516 2.8857 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 1.8320 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2023 4.6173 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5922 3.9175 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 3.8560 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9660 -1.2013 2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 -0.7912 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9015 -0.7237 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5878 3.4927 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5444 -0.9399 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0385 -2.2466 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9773 0.2288 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 0.1666 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6074 1.8736 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7168 2.5116 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8413 -2.8802 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6775 -1.7192 -2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8289 -1.0221 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2515 -3.3627 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6743 -3.8633 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8218 -4.4456 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2516 3.6252 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 40 1 0 0 0 0
4 16 1 0 0 0 0
4 41 1 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 22 1 0 0 0 0
6 48 1 0 0 0 0
7 24 1 0 0 0 0
7 28 1 0 0 0 0
8 23 1 0 0 0 0
8 49 1 0 0 0 0
9 25 1 0 0 0 0
9 50 1 0 0 0 0
10 24 2 0 0 0 0
11 27 1 0 0 0 0
11 54 1 0 0 0 0
12 13 1 0 0 0 0
12 14 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 18 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 19 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 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 24 1 0 0 0 0
19 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
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,6R,7R,7aR)-5,6-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C17H26O11/c1-5-8-9(12(21)10(5)19)6(15(24)25-2)4-26-16(8)28-17-14(23)13(22)11(20)7(3-18)27-17/h4-5,7-14,16-23H,3H2,1-2H3/t5-,7-,8-,9-,10-,11-,12?,13+,14-,16+,17+/m1/s1
4.3 InChlKey
QDEYKGKBMCIYCT-PHINXLAUSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2[C@H](C([C@@H]1O)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC
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
