3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
0.7422 -0.1346 2.3353 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4950 3.5296 -0.5339 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4347 -0.4379 -0.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3900 -1.3020 0.4774 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5006 -0.5890 -2.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8575 0.1062 2.4749 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -0.0396 -2.7149 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 2.2574 0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0112 -3.7401 -1.4434 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0191 3.8768 -0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 3.0756 -1.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0073 4.6500 0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4832 1.7140 0.8684 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2758 -0.4586 0.1790 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6349 -0.9076 -1.1347 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2913 -0.2054 -1.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2868 -0.5530 1.3451 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9526 0.1081 0.9848 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5735 -0.7233 -2.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6533 0.7041 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9884 0.1430 2.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5294 -0.8959 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3462 -0.4984 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 -2.2283 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8465 -1.4588 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 -3.1886 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5234 -2.8039 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6740 0.5591 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5005 -1.9967 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1490 -1.6108 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4322 0.8783 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0963 1.1899 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3456 -1.7898 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1580 -0.5669 -3.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7674 -0.9980 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3543 -1.0217 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2121 0.0491 3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5354 0.9068 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7136 0.9575 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 -0.2910 3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6167 0.5425 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5624 -2.5406 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4893 -1.1532 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4410 -4.2333 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 -4.6160 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6828 3.9148 -0.2686 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 14 1 0 0 0 0
4 35 1 0 0 0 0
5 15 1 0 0 0 0
5 36 1 0 0 0 0
6 17 1 0 0 0 0
6 37 1 0 0 0 0
7 19 1 0 0 0 0
7 38 1 0 0 0 0
8 13 1 0 0 0 0
9 27 1 0 0 0 0
9 45 1 0 0 0 0
10 46 1 0 0 0 0
13 20 2 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 16 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 30 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
21 40 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 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 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-hydroxyphenyl)-N-sulfooxyethanimidothioate
4.2 InChl
InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+/m1/s1
4.3 InChlKey
WWBNBPSEKLOHJU-BXLHIMNRSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白芥子 |
White Mustard Seed |
Sinapis alba |
| 海风藤 |
stem of Kadsura Pepper |
Caulis Piperis Kadsurae；Caulis Piperis futokadsura |
| 黑豆 |
Black bean |
Semen Glycine Max |
| 芥子 |
Mustard Seed |
Semen Sipis |
| 丽春花 |
Corn Poppy |
Papaver commutatum [Syn. Papaver rhoeas ] |
| 青风藤 |
Caulis Sinomenii |
- |
7. 相关靶点
8. 相关疾病
