3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
1.2389 -0.7897 2.2471 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 -3.5228 -0.8584 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9673 -0.0894 -0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6836 1.3401 0.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5341 1.9687 -1.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6252 1.1543 2.8024 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 0.1275 -2.7200 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 -2.4619 0.3152 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0660 2.3004 -0.2534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3834 -4.2516 -1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 -2.7748 -2.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9235 -4.5210 -0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7536 -0.2082 1.0813 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7086 -1.6281 0.6398 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2854 1.4338 0.5107 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0229 0.9903 -0.9289 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5433 0.5453 1.5142 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5214 0.8226 -1.1761 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0730 0.3818 1.1162 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2372 0.2654 -2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3892 -0.7858 1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 0.2685 2.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6528 0.2666 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0266 1.0217 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3621 0.7053 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7144 -0.4797 1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3743 1.9467 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 1.2699 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0805 2.5193 -1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4128 2.1847 -1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0126 2.4883 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5508 0.0485 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 -0.4266 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0016 1.7858 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5446 1.3385 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6161 0.9170 -3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6762 -0.7302 -2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8154 1.6179 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4804 2.0780 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1366 0.5866 3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4156 0.0545 3.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8346 1.2549 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4402 1.0114 -2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8377 -1.1800 2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6750 -0.6189 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1179 1.0100 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5947 3.2348 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9424 2.6414 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8044 2.9386 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8945 -4.5505 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 11 2 0 0 0 0
2 12 2 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 15 1 0 0 0 0
4 38 1 0 0 0 0
5 16 1 0 0 0 0
5 39 1 0 0 0 0
6 17 1 0 0 0 0
6 40 1 0 0 0 0
7 20 1 0 0 0 0
7 43 1 0 0 0 0
8 14 1 0 0 0 0
9 27 1 0 0 0 0
9 49 1 0 0 0 0
10 50 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 45 1 0 0 0 0
14 21 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 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 48 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] (1Z)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
4.2 InChl
InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11-/t10-,13-,14+,15-,16+/m1/s1
4.3 InChlKey
CSMYCLLHRFFFLG-WVGMDVCISA-N
4.4 Canonical SMILES
C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1=CC2=C(C(=C1)O)C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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
