3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
0.1116 -1.1618 -0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1673 1.5214 -0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 -1.2584 0.8559 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4298 2.3919 0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 0.5705 -1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 -3.6460 0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 -3.4596 -1.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6796 2.9837 1.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0868 -0.5094 -0.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4405 3.0348 -1.8973 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8057 -1.9822 0.9261 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.3176 0.1484 1.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5063 -0.7710 0.7936 N 0 3 0 0 0 0 0 0 0 0 0 0
2.0920 0.6731 0.3052 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4295 -0.7782 -0.0418 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8252 1.1375 -0.4111 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1965 -1.6650 0.0923 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3100 0.1282 -0.2438 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4419 -3.0145 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3458 2.6466 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 0.2413 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7211 -1.0556 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1955 3.2469 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5007 3.4346 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6550 -1.6081 1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0152 -1.0989 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5798 1.2458 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 4.5147 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7684 -4.9563 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2895 -1.4344 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8540 0.9101 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2088 -0.4299 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9615 0.7413 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 -0.8289 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 1.2559 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8787 -1.8018 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6129 0.0855 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2911 3.7417 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6444 4.3312 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4123 2.8333 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5003 -1.0932 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6880 -1.4457 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4896 -2.6827 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3221 -1.8977 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3088 2.2913 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 4.2950 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0496 5.1960 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3579 4.9976 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5674 -5.3463 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1317 -4.9098 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9024 -5.6207 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5324 -2.4887 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5440 1.7192 0.3983 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 22 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 21 1 0 0 0 0
6 19 1 0 0 0 0
6 29 1 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 22 2 0 0 0 0
10 23 2 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
20 24 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 25 1 0 0 0 0
23 28 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 30 1 0 0 0 0
26 44 1 0 0 0 0
27 31 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
M CHG 2 11 -1 13 1
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxane-2-carboxylate
4.2 InChl
InChI=1S/C19H21NO12/c1-9(21)28-14-15(29-10(2)22)17(30-11(3)23)19(32-16(14)18(24)27-4)31-13-7-5-12(6-8-13)20(25)26/h5-8,14-17,19H,1-4H3/t14-,15-,16-,17+,19+/m1/s1
4.3 InChlKey
UPRXFWNZWWKSQU-RXYDEIHYSA-N
4.4 Canonical SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)OC2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC)OC(=O)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)OC2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC)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
