3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
0.4085 1.2838 -0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 -0.2461 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 -0.8457 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8551 2.5386 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1726 3.9423 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9058 -3.2682 -0.8363 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4108 -0.1370 -2.6277 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.3556 -0.7584 -2.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1174 -1.9201 0.6241 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4899 -0.3663 -1.8083 N 0 3 0 0 0 0 0 0 0 0 0 0
1.8791 -0.6524 -0.0347 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0830 0.2757 0.1526 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7805 1.6943 -0.3351 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4571 2.1955 0.2487 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5946 -0.0065 0.4960 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0613 3.5603 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6066 -3.1194 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7478 -0.4165 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0270 -4.2840 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 -0.1747 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0065 -0.2244 1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9999 0.2618 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2660 0.2122 2.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2626 0.4552 1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7523 -0.8630 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 0.2998 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7459 1.6986 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 2.2781 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 0.0874 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9248 3.5282 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8006 4.3287 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 -1.9142 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9230 -0.2702 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7582 3.3860 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 3.2518 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -5.1928 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1087 -4.4250 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7557 -4.0995 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 -0.4274 2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8024 0.4618 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4723 0.3584 3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2433 0.7940 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 33 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 16 1 0 0 0 0
5 35 1 0 0 0 0
6 17 2 0 0 0 0
7 10 1 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 32 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
M CHG 2 7 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-nitrophenoxy)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-5-3-2-4-8(9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14-/m1/s1
4.3 InChlKey
PXMQUEGJJUADKD-DHGKCCLASA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2[N+](=O)[O-])CO)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC=C2[N+](=O)[O-])CO)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
