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
2.3810 3.0459 1.3191 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2669 -0.9357 -0.9089 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5047 1.4970 -0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3827 -1.1304 1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8770 2.6593 -0.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 0.6221 0.5397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1270 -3.5807 -0.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9553 3.1528 1.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9829 -1.7249 -0.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4199 3.0769 -2.6756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1032 -5.5976 -0.8111 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7531 -1.1921 -0.1142 O 0 5 0 0 0 0 0 0 0 0 0 0
7.0627 0.8729 0.5632 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3061 -0.0799 0.2568 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.2844 0.8133 0.1907 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5190 -0.6874 0.0071 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1940 1.3066 -0.7584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1960 -1.4644 0.0440 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0610 0.4360 -0.6782 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3887 -2.9404 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7090 2.6580 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -1.6286 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1383 0.4711 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 3.4376 -1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0191 3.2607 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3861 -2.0520 1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1228 -4.9217 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 4.8275 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9986 1.5164 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6590 -0.7568 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3795 1.3339 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0400 -0.9393 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2725 -5.4620 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9002 0.1061 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9991 0.9966 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9674 -0.8256 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6142 1.2352 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7434 -1.4063 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7115 0.7431 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7989 -3.0424 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0680 -3.4141 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 3.4956 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1819 4.1869 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8329 2.5682 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5682 -1.1904 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3499 -2.4512 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8513 -2.8356 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9401 5.1435 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2636 5.5164 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8040 4.8660 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 -1.5946 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0332 2.1619 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4099 -1.9108 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9123 -4.9498 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2638 -6.5297 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6578 -5.3323 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 18 1 0 0 0 0
2 19 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 22 1 0 0 0 0
5 17 1 0 0 0 0
5 24 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 20 1 0 0 0 0
7 27 1 0 0 0 0
8 21 2 0 0 0 0
9 22 2 0 0 0 0
10 24 2 0 0 0 0
11 27 2 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
14 34 1 0 0 0 0
15 16 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 20 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 28 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 33 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
30 51 1 0 0 0 0
31 34 2 0 0 0 0
31 52 1 0 0 0 0
32 34 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
M CHG 2 12 -1 14 1
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C20H22ClNO12/c1-9(23)29-8-16-17(30-10(2)24)18(31-11(3)25)19(32-12(4)26)20(34-16)33-15-6-5-13(22(27)28)7-14(15)21/h5-7,16-20H,8H2,1-4H3/t16-,17-,18+,19-,20+/m1/s1
4.3 InChlKey
QRNIUQCWYQOPLO-OBKDMQGPSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2)[N+](=O)[O-])Cl)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=C(C=C(C=C2)[N+](=O)[O-])Cl)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
