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
1.3808 3.0214 0.8016 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 -0.9742 -0.8512 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 0.6497 0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6580 1.7646 -0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 -0.7237 1.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9794 2.6845 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6489 -3.5351 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3750 -1.6512 -0.3550 O 0 5 0 0 0 0 0 0 0 0 0 0
5.8579 0.4473 0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0237 -0.4758 -0.0914 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.4733 1.0283 0.1371 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8198 -0.4619 0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4044 1.3336 -0.9104 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5531 -1.3262 0.1968 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2095 0.3863 -0.7911 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8644 -2.8118 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9254 0.3953 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8654 1.4067 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3349 -0.9030 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2251 1.1180 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 -1.1916 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6397 -0.1812 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1498 1.3601 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3938 -0.7043 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8520 1.2351 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0445 -1.1938 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5877 0.5601 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3340 -3.0216 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5215 -3.1727 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2743 1.6618 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5043 -0.2776 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5339 2.7675 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 -3.2411 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 -1.7128 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9462 1.9201 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9811 -2.2160 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 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 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
M CHG 2 8 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H14ClNO8/c13-6-3-5(14(19)20)1-2-7(6)21-12-11(18)10(17)9(16)8(4-15)22-12/h1-3,8-12,15-18H,4H2/t8-,9-,10+,11-,12+/m1/s1
4.3 InChlKey
PJCVBKZRKNFZOD-ZIQFBCGOSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)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
