3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
-0.4508 -5.5578 -0.8872 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5526 -1.8374 -0.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0087 1.7224 -1.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 1.6242 0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 -0.7864 -0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9436 -0.7329 0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 2.5106 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4747 3.0666 -1.3670 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4349 0.2868 1.8248 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1916 -0.8493 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4362 -3.1732 0.1027 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5231 0.5868 -0.3421 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0049 0.5717 -0.3847 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0909 -0.6815 -0.9832 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5657 -0.7508 0.1398 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8647 -1.9560 -0.4997 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6094 -0.7491 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 2.6080 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7005 2.8218 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7823 -0.2289 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 3.7440 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2349 3.8237 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2805 -0.7882 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2071 -0.3373 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0086 -4.1750 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4826 -0.7628 2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8038 0.6112 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3557 0.7080 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 -0.7144 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4098 -0.8060 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0967 -1.9685 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9698 -1.6884 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 0.0913 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7992 3.3633 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7926 4.4399 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3152 4.2779 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1986 3.4847 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3801 4.7824 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5190 3.9643 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4784 -1.3889 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8618 0.1065 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3400 0.2064 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9982 -1.6307 2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5528 -0.8042 2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0768 0.1645 2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 20 1 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
7 18 2 0 0 0 0
8 19 2 0 0 0 0
9 20 2 0 0 0 0
10 23 2 0 0 0 0
11 16 1 0 0 0 0
11 25 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 26 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C15H19NO9S/c1-7(17)21-5-11-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(25-11)16-6-26/h11-15H,5H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1
4.3 InChlKey
WOWNQYXIQWQJRJ-UXXRCYHCSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)N=C=S)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N=C=S)OC(=O)C)OC(=O)C)OC(=O)C
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
