3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
-2.7846 -1.1663 -0.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3032 2.0998 -0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 2.4312 0.4359 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9778 -2.6348 -0.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0157 -0.4188 0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4879 -1.0671 0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0658 0.4815 -1.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7845 -0.4868 0.4507 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 -0.2840 -0.1434 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0797 1.0833 0.2616 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5420 1.2404 -0.1611 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3653 0.0278 0.2808 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4744 -1.4135 0.2610 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8035 0.0912 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 -0.0867 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3131 -0.0616 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3623 1.4543 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3370 -0.5091 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5469 -0.7808 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3852 -0.3053 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9794 1.2429 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5908 1.3654 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3925 -0.0486 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5169 -1.5254 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8371 -0.9069 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8452 0.1083 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3334 0.9654 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3798 1.9804 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9050 2.6299 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3265 -3.3558 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0118 -1.8406 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8516 1.8204 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4007 1.7939 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9188 1.9698 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2702 -1.5897 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1426 -0.0304 2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3608 -0.2695 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2465 -1.8330 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6097 -0.7517 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0159 -0.3485 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 28 1 0 0 0 0
3 11 1 0 0 0 0
3 29 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 31 1 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
4.2 InChl
InChI=1S/C11H21NO7/c1-11(2,3)19-10(17)12-6-8(15)7(14)5(4-13)18-9(6)16/h5-9,13-16H,4H2,1-3H3,(H,12,17)/t5-,6-,7-,8-,9?/m1/s1
4.3 InChlKey
CQWFSMWAGKKQJB-VARJHODCSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1C(C(C(OC1O)CO)O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)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
