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
-1.4715 0.9992 0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3118 -0.1715 -0.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2493 -2.5977 -0.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1270 -0.1417 0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5953 -2.5624 0.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2352 3.4141 -0.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 -2.4264 0.5170 O 0 5 0 0 0 0 0 0 0 0 0 0
2.8249 -1.9740 -1.6269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7443 -1.6075 -0.4307 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.3902 -1.4648 -0.4257 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2212 -0.1804 -0.4901 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4625 -1.4334 0.7889 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3055 1.0490 -0.4243 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6247 -0.1522 0.7953 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0901 2.3553 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5008 0.4712 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7128 -0.2159 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 1.8361 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9122 0.4621 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 2.5139 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8995 1.8270 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7996 -1.5862 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8323 -0.1707 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0622 -1.4993 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6544 1.0687 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0778 -0.1166 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9351 2.3379 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4525 2.5639 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 -2.5827 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 0.0475 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0166 -2.4963 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7557 4.2344 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 2.3992 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8646 -0.0600 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6784 3.5776 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8333 2.3552 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 29 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 15 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
9 17 1 0 0 0 0
10 11 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 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 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
M CHG 2 7 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1
4.3 InChlKey
KUWPCJHYPSUOFW-IIRVCBMXSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])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
