3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-2.6747 -0.9274 0.5166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6311 0.7480 -0.8213 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9369 0.2801 -0.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9159 -0.4940 -0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1217 -0.1027 -0.8735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 -2.6545 -2.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8209 -0.8090 2.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 -1.9434 1.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1096 2.2667 2.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9070 -2.2816 1.8253 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 -2.6171 -0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9233 -0.6724 3.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 1.9666 2.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6344 0.7031 -3.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9683 4.0962 0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6023 2.2204 -2.2244 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8941 -0.4300 -0.0369 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1428 -0.7744 -1.2686 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5017 -2.1557 -1.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8026 0.0567 1.0875 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6368 -0.9623 -0.4610 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6835 -2.1077 -0.1141 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1182 0.3582 -1.4547 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1882 1.4037 1.4031 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8489 1.9097 0.0056 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2397 -1.0125 -0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8230 -1.4388 1.1353 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5410 -1.5011 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1598 -0.2335 2.0110 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9967 0.7818 1.2301 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3589 1.0979 -0.1296 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4390 0.4553 -2.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6104 2.7884 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2542 1.9855 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8062 -0.7792 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2328 -2.8757 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8354 0.1843 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0406 -1.1577 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2433 -3.0505 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6364 1.3028 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3107 1.2989 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6952 2.4592 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 -1.9186 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7410 -2.0173 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9123 -1.8437 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4668 -1.1223 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2496 0.2245 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0127 0.3926 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4010 1.6184 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 1.2791 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9543 -0.4533 -3.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8226 2.4118 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2023 2.8489 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8107 -2.7073 -2.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3233 -0.3650 2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 -2.7029 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9054 2.3342 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2058 1.4877 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 2.9461 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7337 -3.0515 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2868 -3.2761 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7345 -1.0950 2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2075 2.3403 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 0.7785 -4.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1619 4.6384 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1895 2.7837 -2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 26 1 0 0 0 0
5 31 1 0 0 0 0
6 19 1 0 0 0 0
6 54 1 0 0 0 0
7 20 1 0 0 0 0
7 55 1 0 0 0 0
8 22 1 0 0 0 0
8 56 1 0 0 0 0
9 24 1 0 0 0 0
9 57 1 0 0 0 0
10 27 1 0 0 0 0
10 60 1 0 0 0 0
11 28 1 0 0 0 0
11 61 1 0 0 0 0
12 29 1 0 0 0 0
12 62 1 0 0 0 0
13 30 1 0 0 0 0
13 63 1 0 0 0 0
14 32 1 0 0 0 0
14 64 1 0 0 0 0
15 33 1 0 0 0 0
15 65 1 0 0 0 0
16 34 1 0 0 0 0
16 66 1 0 0 0 0
17 20 1 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 32 1 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 33 1 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
27 29 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
31 34 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H32O16/c19-1-5-8(23)10(25)12(27)16(30-5)32-14-7(3-21)31-17(13(28)11(14)26)34-18(4-22)15(29)9(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15+,16-,17-,18+/m1/s1
4.3 InChlKey
FVVCFHXLWDDRHG-KKNDGLDKSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3(C(C(C(O3)CO)O)O)CO)CO)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)CO)O)O)O)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
