3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
0.5220 -1.1446 1.7334 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 3.7858 0.3943 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8473 -0.5372 -0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2853 -2.5790 0.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2909 -0.6271 -1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4774 -1.7742 2.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5539 1.1037 -2.6888 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 2.3155 0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5812 4.7416 0.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 3.7270 -0.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3583 4.2239 1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0329 1.3802 1.0519 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4305 -1.4368 0.3628 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1216 -1.1326 -1.1037 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1540 -1.7473 1.1508 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0046 -0.0917 -1.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0811 -0.6844 0.8939 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5930 0.1421 -2.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 0.2178 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9715 -0.1228 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3416 -0.6868 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7834 -1.1177 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1295 -2.4201 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7383 -0.2040 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4628 -2.8187 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0716 -0.6027 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4338 -1.9100 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9813 -0.6047 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8348 -2.0587 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7994 -2.7472 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3253 0.8699 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 0.2747 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1976 -0.7749 -3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 0.5047 -3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4537 -2.7519 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9922 -1.2920 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6550 -1.9582 3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5780 0.7628 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2272 -0.8515 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9053 1.9290 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6935 -1.5376 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1255 0.0625 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 -3.1342 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4660 0.8167 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7449 -3.8364 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8280 0.1050 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4720 -2.2202 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3082 4.6424 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 2 0 0 0 0
2 11 2 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 13 1 0 0 0 0
4 35 1 0 0 0 0
5 14 1 0 0 0 0
5 36 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 18 1 0 0 0 0
7 40 1 0 0 0 0
8 12 1 0 0 0 0
9 48 1 0 0 0 0
12 19 2 3 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate
4.2 InChl
InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1
4.3 InChlKey
CKIJIGYDFNXSET-LFHLZQBKSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
