3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
1.1512 -0.0393 2.3587 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2936 3.4992 -0.4991 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6207 -0.4832 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6146 -1.3588 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5047 -0.7752 -2.4686 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2689 0.1698 2.2217 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 -0.2005 -2.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4277 2.2831 0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5797 -1.1324 -1.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8488 3.8410 -0.8485 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7318 4.6523 0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6768 2.9767 -1.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1801 1.7462 0.9055 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -1.0265 -1.2981 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4859 -0.5182 -0.0686 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3809 -0.3195 -1.4325 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5989 -0.5400 1.1803 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2442 0.1182 0.8999 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5559 -0.8920 -2.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2897 0.7807 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5857 0.2600 2.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2143 -0.8197 1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 -0.4663 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 -2.1446 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6943 -1.4641 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 -3.1423 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 -2.8020 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1355 -2.2025 -2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8826 0.4882 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5903 -2.1117 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5203 0.7550 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 -1.5811 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3864 1.1909 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 -1.9493 -2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0620 -0.7902 -3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0649 -1.0164 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3665 -1.2091 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6871 0.1581 3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5147 0.7366 -2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2916 1.0884 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4112 -0.1231 3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3838 0.5712 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1776 -2.4225 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2057 -4.1840 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7807 -3.6268 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3642 -2.7368 -2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7325 -2.8749 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8174 -1.7575 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 3.9246 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 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 16 1 0 0 0 0
3 18 1 0 0 0 0
4 15 1 0 0 0 0
4 36 1 0 0 0 0
5 14 1 0 0 0 0
5 37 1 0 0 0 0
6 17 1 0 0 0 0
6 38 1 0 0 0 0
7 19 1 0 0 0 0
7 39 1 0 0 0 0
8 13 1 0 0 0 0
9 25 1 0 0 0 0
9 28 1 0 0 0 0
10 49 1 0 0 0 0
13 20 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
21 41 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 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 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-(3-methoxyphenyl)-N-sulfooxyethanimidothioate
4.2 InChl
InChI=1S/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1
4.3 InChlKey
RYDIUEJGEAUJAI-MFIRQCQASA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC=CC(=C1)C/C(=N\OS(=O)(=O)O)/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
