3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-0.4021 1.9841 0.7252 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7604 -0.4110 0.4916 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6013 0.9944 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 -1.7835 -0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3759 2.7313 -0.5025 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0165 -3.0375 0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4383 -0.9588 -0.6241 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3305 0.5320 -0.3706 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1051 -0.9019 0.1106 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2573 1.4802 0.1739 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6560 -1.3310 -0.1337 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8551 0.9055 -0.0516 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3714 -2.7132 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9033 1.1029 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2468 0.8835 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7338 0.6377 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4207 0.1988 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 -0.0469 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2511 -0.2665 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3705 0.5737 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 -0.9767 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 1.6597 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -1.3609 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 0.8722 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5184 -2.7192 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 -3.4787 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6063 0.9468 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7560 -1.7280 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1998 2.5807 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 -3.9175 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6215 1.2456 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4823 0.7994 2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6787 0.0360 -2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5466 -0.4046 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6876 -1.1188 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0404 -1.2967 0.1149 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 12 1 0 0 0 0
3 8 1 0 0 0 0
3 27 1 0 0 0 0
4 9 1 0 0 0 0
4 28 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 19 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H17NO5S/c13-6-1-3-7(4-2-6)19-12-11(17)10(16)9(15)8(5-14)18-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11-,12+/m1/s1
4.3 InChlKey
XCNVFDDRUPMRPU-ZIQFBCGOSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1N)SC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1N)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
