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
-0.5052 -1.1490 -0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4250 2.2423 -0.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5750 0.4962 0.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5297 -2.2785 -0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1060 0.5314 1.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 0.0869 0.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3693 3.3192 1.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0538 -0.4320 -0.8443 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 -3.7730 1.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5966 -1.6592 -0.8578 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3156 1.0604 0.0193 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8290 0.1901 -0.4710 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4941 0.1377 -0.1886 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9068 -1.2109 0.2026 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1763 0.5894 0.1028 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2797 -0.3522 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0369 4.5266 -1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9766 3.3166 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8999 0.5930 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8246 0.1512 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0714 -4.5861 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3517 -3.5292 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6462 5.7244 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 4.8925 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9189 4.1933 -2.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8621 2.1193 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6527 -0.0868 2.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2852 0.1779 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8828 -0.0864 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 -4.5920 -2.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8648 -5.9732 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5734 -4.2749 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6183 -0.6630 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0972 -0.9399 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0996 1.3504 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7365 -0.1123 2.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 1.2856 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8808 0.2041 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7944 0.1597 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0346 -1.3575 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 1.6223 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3421 -0.3518 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0939 -1.3730 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8599 -0.3757 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7033 6.6083 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0484 5.9901 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6605 5.4997 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0357 5.0780 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 4.0869 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3785 5.7934 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4953 3.3763 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9193 3.8772 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 5.0602 -2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9190 2.4556 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9586 2.6156 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6740 2.4743 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6965 0.2212 2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4409 0.1620 3.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6232 -1.1773 2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0783 0.4772 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3500 -0.9082 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4987 0.6399 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6573 -3.6358 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4067 -4.7626 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 -5.3773 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8006 -6.2309 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2613 -6.0088 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3687 -6.7534 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9869 -4.2027 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7752 -3.3217 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1266 -5.0533 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9781 -1.9790 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0201 -0.5523 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2320 -0.9547 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1505 1.3877 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2819 2.0112 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0310 1.7698 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5298 -1.1273 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9105 0.5245 2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6490 0.2418 2.5199 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
[(2R)-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+/m1/s1
4.3 InChlKey
QKVPHRSJRTWUAC-ICUGJSFKSA-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
