3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-2.3255 0.6144 0.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9780 -1.5570 -1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5923 -0.2800 -1.9919 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9050 1.4518 1.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3379 2.7091 -0.6327 O 0 5 0 0 0 0 0 0 0 0 0 0
1.1526 2.5759 -0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0272 0.4761 0.1483 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2918 2.0588 -0.4017 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.1750 -1.2223 -0.4565 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7088 -1.0541 -0.7996 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5164 0.1532 0.1010 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2354 -0.2609 0.4115 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6757 0.1322 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 -0.0736 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4015 0.6851 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4038 -1.4280 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6695 0.1094 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 -2.0036 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8047 -1.2350 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1602 -1.8512 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2856 -1.9993 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1900 -2.0034 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7351 0.8705 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1285 -0.9099 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4408 -0.4900 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5898 -0.2375 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1430 1.4275 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9026 -1.5778 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6470 -0.0939 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5610 -2.0779 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6487 1.4096 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5707 0.6844 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7640 -3.0520 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1144 -2.9378 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8167 -1.4615 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6095 -1.6375 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 28 1 0 0 0 0
3 10 1 0 0 0 0
3 29 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-methyl-2-nitroanilino)oxolane-3,4-diol
4.2 InChl
InChI=1S/C12H16N2O6/c1-6-2-3-7(8(4-6)14(18)19)13-12-11(17)10(16)9(5-15)20-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10-,11-,12+/m1/s1
4.3 InChlKey
OKHAGBCTHFBJQD-KKOKHZNYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)N[C@@H]2[C@@H]([C@@H]([C@H](O2)CO)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
