3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-0.0899 -0.9173 -0.9136 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 1.2100 -0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 -1.4220 0.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0135 2.6009 -0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7998 0.6922 0.5824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2687 -3.5546 -0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 2.8734 1.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0722 -1.0137 -0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5625 3.1051 -2.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5228 -5.6350 -0.9253 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9438 -0.4955 0.0255 O 0 5 0 0 0 0 0 0 0 0 0 0
7.0181 1.5750 0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3736 0.5549 0.4074 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.2648 0.6272 0.1921 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3668 -0.8837 -0.0263 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2087 1.2331 -0.7301 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9824 -1.5449 0.0142 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1155 0.4720 -0.6496 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0428 -3.0242 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8473 2.3338 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5413 -1.4249 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1671 0.6589 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6929 3.4317 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1986 2.8310 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2908 -2.0160 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -4.8838 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5189 4.8320 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8234 -0.4977 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 1.7811 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2170 -0.5320 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 1.7467 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 -5.3038 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9546 0.5902 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0100 0.8114 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8030 -1.0720 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6082 1.1481 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 -1.4703 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7483 0.8516 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6901 -3.5688 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4287 -3.1384 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1897 3.0818 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4440 3.7325 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9541 2.0698 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1247 -1.4127 2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3611 -2.0184 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9667 -3.0468 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2961 4.8637 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 5.4909 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4514 5.1812 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2731 -1.3898 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3976 2.6847 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6944 -1.4515 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8400 2.6397 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 -5.1621 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9137 -6.3633 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4294 -4.7241 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 18 1 0 0 0 0
5 22 1 0 0 0 0
6 19 1 0 0 0 0
6 26 1 0 0 0 0
7 20 2 0 0 0 0
8 21 2 0 0 0 0
9 23 2 0 0 0 0
10 26 2 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 27 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 32 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 33 2 0 0 0 0
30 52 1 0 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
M CHG 2 11 -1 13 1
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C20H23NO12/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(33-16)32-15-7-5-14(6-8-15)21(26)27/h5-8,16-20H,9H2,1-4H3/t16-,17-,18+,19-,20+/m1/s1
4.3 InChlKey
BEUISCKWILNFIL-OBKDMQGPSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
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
