3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
1.4201 -0.0743 -0.3986 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 2.0334 1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 -2.3067 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4721 2.9714 -0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3604 0.8588 -1.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 2.1928 -2.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6865 -1.5576 0.3308 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2315 3.1384 -0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7480 3.8322 1.8313 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 1.3050 -0.2052 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6002 2.1236 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7333 1.7657 -0.1456 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0889 1.6274 -0.8679 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1861 0.7033 -0.3382 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9000 2.5640 -0.7452 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7558 -0.7606 -0.4002 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3665 -0.9529 0.2073 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1879 2.2726 0.0285 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9837 2.4555 1.5308 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7699 1.6645 2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6513 -2.5191 0.6054 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3274 -2.9341 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7914 -3.0046 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6978 -3.5103 1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7174 -3.3443 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 -3.4512 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 -3.2714 3.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0915 -3.8215 -1.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8108 1.5102 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8077 3.1908 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 1.9393 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9234 0.6931 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0150 1.5253 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4736 0.9833 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6913 3.6401 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7715 -1.1251 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 -0.7524 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5162 1.2464 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8849 2.1562 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5536 1.8805 3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 0.5849 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5022 3.0821 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2594 -1.5821 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1341 0.6299 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2602 1.2330 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6821 -1.2552 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0294 2.9175 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0196 -3.9022 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 -2.2195 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 3.9101 2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0878 -2.0416 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 -3.7636 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0222 -4.5162 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6297 -2.5733 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4039 -4.2937 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4986 -2.4968 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2623 -4.2090 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4682 -4.0608 3.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0703 -2.2905 3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1269 -3.8910 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0493 -3.0677 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8119 -4.7886 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 42 1 0 0 0 0
5 14 1 0 0 0 0
5 44 1 0 0 0 0
6 15 1 0 0 0 0
6 45 1 0 0 0 0
7 16 1 0 0 0 0
7 46 1 0 0 0 0
8 18 1 0 0 0 0
8 47 1 0 0 0 0
9 19 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 27 2 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
26 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
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[(3S)-oct-1-en-3-yl]oxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C19H34O9/c1-3-5-6-7-10(4-2)27-19-18(25)17(24)16(23)13(28-19)8-12-15(22)14(21)11(20)9-26-12/h4,10-25H,2-3,5-9H2,1H3/t10-,11-,12-,13-,14-,15-,16-,17+,18-,19-/m1/s1
4.3 InChlKey
DDMVUPWAHGWAHA-LSBHAZLRSA-N
4.4 Canonical SMILES
CCCCC[C@@H](C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C[C@@H]2[C@H]([C@@H]([C@@H](CO2)O)O)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
