3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-4.7745 -2.1586 -0.3803 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6945 0.9157 0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -1.1008 0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 0.5106 0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3456 -0.4515 1.8023 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2693 -1.8305 0.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9462 2.2960 -0.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4559 0.8346 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7274 2.8179 -0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1991 -1.9062 -0.8896 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6445 -4.0409 -0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 -3.5140 1.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 3.8542 1.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1937 -3.5036 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6421 -1.0848 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7046 -2.5005 -1.7889 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8759 3.1562 -0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5524 0.7638 -0.1133 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4457 1.9873 0.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2272 -0.5171 0.3782 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7450 0.2453 -0.1356 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0474 0.9974 0.1392 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2474 0.2641 -0.4608 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8705 1.7360 -0.3924 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6211 -0.6280 -0.2399 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2353 -1.2199 -0.0927 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8631 -1.8293 -0.3515 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7625 -3.1951 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0326 3.9884 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4837 5.1130 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 0.6905 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 2.1901 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6439 -1.4136 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5610 0.2548 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1858 1.1398 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 0.4018 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8817 1.6913 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5280 -0.6677 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5322 -1.3461 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 -1.9058 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1093 3.3310 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 -0.3545 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 2.7546 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1965 0.3415 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4730 3.1169 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9474 -1.8024 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 4.7174 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3799 5.6033 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0342 5.8522 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5951 -4.9437 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5157 -4.2194 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
1 15 2 0 0 0 0
1 16 2 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 20 1 0 0 0 0
5 42 1 0 0 0 0
6 25 1 0 0 0 0
7 22 1 0 0 0 0
7 43 1 0 0 0 0
8 23 1 0 0 0 0
8 44 1 0 0 0 0
9 24 1 0 0 0 0
9 45 1 0 0 0 0
10 26 1 0 0 0 0
10 46 1 0 0 0 0
11 28 1 0 0 0 0
11 50 1 0 0 0 0
12 28 2 0 0 0 0
13 29 2 0 0 0 0
14 51 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 24 1 0 0 0 0
19 32 1 0 0 0 0
20 25 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
23 26 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
27 28 1 0 0 0 0
27 40 1 0 0 0 0
29 30 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C13H21NO15S/c1-2(15)14-3-8(7(19)13(28-11(3)22)29-30(23,24)25)26-12-6(18)4(16)5(17)9(27-12)10(20)21/h3-9,11-13,16-19,22H,1H3,(H,14,15)(H,20,21)(H,23,24,25)/t3-,4+,5+,6-,7-,8-,9+,11-,12-,13-/m1/s1
4.3 InChlKey
KXKPYJOVDUMHGS-OSRGNVMNSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1O)OS(=O)(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)OS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)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
