3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-1.3190 -1.3642 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0879 0.2583 -0.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8349 -2.4726 0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 -4.0015 0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7735 -0.2532 -0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9914 3.2018 -0.8001 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0218 1.6471 -0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7280 1.8043 0.5679 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2947 0.6355 -0.2237 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9988 -0.4430 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9602 -0.2317 0.0486 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7251 -1.6752 -0.3665 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7487 0.6318 -0.2731 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4670 -2.1797 0.3244 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3991 -0.0315 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1250 -3.6090 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3544 2.9926 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1982 4.0449 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 0.4417 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3851 -0.1678 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2856 -1.2020 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8170 1.1307 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6538 -0.9307 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1851 1.4019 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1035 0.3712 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2270 -0.1809 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6330 -1.7521 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8088 0.9721 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5850 -2.1614 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9306 -3.6671 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9266 -4.3065 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2559 1.7400 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8909 0.1854 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6282 -2.1003 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7408 -4.9104 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1536 4.1123 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8246 3.7893 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 5.0169 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 -1.4134 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9461 -2.2197 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1684 1.9791 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3690 -1.7331 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5368 2.4154 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1687 0.5825 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 16 1 0 0 0 0
4 35 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 17 2 0 0 0 0
7 19 2 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 32 1 0 0 0 0
9 15 2 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 26 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 16 1 0 0 0 0
14 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(Z)-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
4.2 InChl
InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12-,13-/m1/s1
4.3 InChlKey
PBLNJFVQMUMOJY-JXZOILRNSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1=NOC(=O)NC2=CC=CC=C2)CO)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)NC2=CC=CC=C2)CO)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
