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
0.4779 0.4086 -2.0958 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1419 -4.3089 -0.0211 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4646 0.4401 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7033 2.8273 -0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5964 1.3239 2.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4143 1.3708 -2.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 -0.8124 2.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6566 -3.0355 -0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9549 2.2535 -2.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0699 -5.2788 0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8575 -3.8584 1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 -4.9928 -1.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5762 -0.2101 1.4747 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2200 -2.0117 -1.0215 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0120 1.5906 -0.2644 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4977 1.5046 1.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8613 1.5377 -1.2744 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5314 0.3278 1.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9156 0.3729 -0.9648 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9101 0.2898 2.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4146 -1.0008 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9191 -0.8912 -1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5802 -0.3312 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8214 1.0320 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4536 1.0857 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0453 -1.0789 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5714 2.2369 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8499 2.2890 1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9626 3.4481 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5919 3.4714 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7422 0.7950 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0021 2.4459 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 2.4981 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0491 -0.6262 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4346 -0.5789 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6632 0.1865 3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3212 1.1925 2.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0073 2.8557 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2084 2.0667 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 1.3254 -3.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1563 -0.2817 -2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3325 -1.8820 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5445 -1.6205 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0550 -2.1440 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9978 -0.4802 2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 2.3082 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7785 4.3887 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8871 4.4233 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8749 3.1753 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7947 -5.4181 -0.1766 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] (1E)-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-ABVFHMHLSA-N
4.4 Canonical 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
4.5 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
