3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
2.0014 -0.8325 1.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 1.0803 -1.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3635 0.4967 -0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3822 -2.0705 0.4676 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6494 -0.9520 0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 3.1201 1.5356 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.4126 3.3518 -0.6423 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6201 0.7291 0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4558 2.6451 0.3919 N 0 3 0 0 0 0 0 0 0 0 0 0
2.9582 0.5875 -0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1985 -0.3104 -0.6633 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7292 -0.1860 -0.1258 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3600 -1.0943 0.6369 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0563 -1.7821 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7034 0.3278 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7318 1.2550 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 -1.0294 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0580 0.8251 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3272 -1.4594 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3556 -0.5322 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9774 -2.1261 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4235 -2.0436 -0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1538 1.4563 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1617 -0.9889 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4892 -0.9339 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6754 -0.4160 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 -2.2792 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7885 -2.5666 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8342 1.7040 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 0.3184 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4173 1.1198 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4656 -2.5558 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2453 -1.7994 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8667 1.5407 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5144 -2.5270 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8336 -3.0058 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3637 -2.2226 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7130 -2.9350 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5862 -1.1606 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0852 -1.9440 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 30 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
M CHG 2 6 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5R)-2-(4-ethoxy-2-nitroanilino)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H18N2O7/c1-2-21-7-3-4-8(9(5-7)15(19)20)14-13-12(18)11(17)10(16)6-22-13/h3-5,10-14,16-18H,2,6H2,1H3/t10-,11+,12-,13?/m1/s1
4.3 InChlKey
AMZORTHDRNMFTE-DAAZQVBGSA-N
4.4 Canonical SMILES
CCOC1=CC(=C(C=C1)NC2[C@@H]([C@H]([C@@H](CO2)O)O)O)[N+](=O)[O-]
4.5 lsomeric SMILES
-
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
