3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
2.7834 -1.8693 1.9364 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 0.4995 -0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3402 -1.3146 0.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8398 1.7803 -0.2367 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1303 -0.9991 0.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 3.0146 -1.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1100 -1.9742 -2.5767 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.1780 -2.3003 -1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1284 1.6373 1.4703 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.4993 0.7212 -0.4899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 -1.7959 -1.6151 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.7581 0.9332 0.5000 N 0 3 0 0 0 0 0 0 0 0 0 0
3.8190 0.7966 -0.3817 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9472 -0.2328 0.7398 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4483 1.4782 -0.3344 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7465 -1.1691 0.7663 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4311 -0.4005 0.7097 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2517 2.4322 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9143 -0.7699 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7512 -0.9944 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 0.0160 1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0262 -0.4290 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6180 0.5813 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4595 0.3588 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9696 0.2975 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0737 0.2593 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 2.0539 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 -1.9056 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3355 0.1707 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 1.9051 -2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 3.2405 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8972 2.2751 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0398 -1.4549 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3144 2.2919 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7124 0.1844 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6845 -0.6010 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9237 1.1854 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
10 12 2 0 0 0 0
11 20 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
M CHG 4 7 -1 9 -1 11 1 12 1
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
4.2 InChl
InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12-/m1/s1
4.3 InChlKey
UFSBFVZQJZMIOU-LZQZFOIKSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)F
4.5 lsomeric SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)F
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
