3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 80 0 1 0 0 0 0 0999 V2000
0.0277 -0.3608 -1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7204 -1.1235 1.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3763 2.1111 0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2960 -0.1988 -1.7879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0892 -0.7462 1.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0896 -0.6832 -0.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5986 -1.8572 2.9141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7290 2.8281 1.9189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3419 1.7913 -2.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9441 -2.0274 -2.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6744 -0.1882 0.7886 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3473 -0.8148 -0.1575 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2224 0.9858 0.0025 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1123 0.5083 -1.4368 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7786 -0.3930 0.1439 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7707 -1.0929 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 -2.8637 2.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5567 -1.9070 2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2458 4.1349 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7433 2.9699 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5614 -0.3096 -2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3546 0.5687 -2.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8446 -3.7655 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 -3.7430 3.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0339 -2.0540 2.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2759 4.9081 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 5.0848 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6416 3.5924 1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4643 -0.7107 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 -1.1129 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7345 0.5810 -2.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1940 -1.2544 -3.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1021 -1.2303 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5217 0.8124 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5780 -1.3539 -1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6737 -1.0856 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 0.1525 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2673 -1.9086 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2622 1.2158 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9214 1.3234 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9048 0.6904 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7017 -2.1798 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 -0.8379 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0106 -0.4824 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 -4.3646 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9659 -3.1888 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6929 -4.4543 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6062 -4.3307 3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 -3.1345 4.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 -4.4429 3.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2438 -1.4288 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9598 -1.3842 3.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8971 -2.7110 2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9315 5.7834 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6406 4.2837 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7265 5.2553 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4837 5.9325 2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2426 4.5676 3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 5.4870 2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3533 4.4074 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 2.9671 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0397 2.9761 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 -0.4492 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1966 -1.8062 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8853 -1.7017 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0231 1.2788 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4710 1.1791 -3.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6157 -0.0183 -3.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3924 -1.9451 -3.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8424 -0.6925 -4.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0552 -1.8570 -4.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5058 1.2076 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3222 1.0946 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7756 1.3196 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5675 -1.0027 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4602 -1.1154 -2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5660 -2.4461 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6660 -0.7802 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9323 -0.6048 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5804 -2.1676 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 18 2 0 0 0 0
8 20 2 0 0 0 0
9 22 2 0 0 0 0
10 33 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
29 36 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-2-hydroxy-2-[(2S,3S,4R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate
4.2 InChl
InChI=1S/C26H44O10/c1-23(2,3)19(28)32-13-14(27)15-16(34-20(29)24(4,5)6)17(35-21(30)25(7,8)9)18(33-15)36-22(31)26(10,11)12/h14-18,27H,13H2,1-12H3/t14-,15-,16-,17+,18-/m0/s1
4.3 InChlKey
QKVPHRSJRTWUAC-TXTZMMAHSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)OCC(C1C(C(C(O1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O
4.5 lsomeric SMILES
CC(C)(C)C(=O)OC[C@@H]([C@H]1[C@@H]([C@H]([C@@H](O1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)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
