3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
2.1835 -0.9844 -0.5878 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9103 -0.4369 1.3358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9680 0.3111 0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8571 1.8763 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1183 0.1533 -0.6125 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 -3.1671 -0.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6928 -2.3464 -1.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 0.4105 -1.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5933 -3.0900 1.8973 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9552 2.2467 2.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5067 4.1077 1.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8096 -2.1585 0.7069 O 0 5 0 0 0 0 0 0 0 0 0 0
-8.3462 -0.6513 -0.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9109 2.7380 -0.5670 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4923 -1.2520 -0.1004 N 0 3 0 0 0 0 0 0 0 0 0 0
1.2645 -0.2723 0.2371 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7756 0.9508 -0.5451 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3726 1.6374 0.1988 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0958 -1.1798 0.6389 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4861 -1.0194 -0.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4673 0.6297 0.5637 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3997 -1.8089 -0.9459 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8487 -1.7565 -0.4625 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2849 -0.3168 -0.1892 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2806 0.3596 0.7505 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5395 -2.3083 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6152 1.8258 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4328 3.8813 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4366 -0.1914 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 4.8785 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8126 -1.1965 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4043 0.4620 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1563 -1.5481 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7479 0.1103 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1240 -0.8946 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7438 0.0852 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 0.6659 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0313 2.0540 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 -1.6391 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4149 -1.5236 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1991 1.1403 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3211 -1.4344 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9544 -2.3578 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2962 -0.3097 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2517 -0.1715 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9544 -1.9087 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 -2.9527 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9539 2.6382 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2796 2.4641 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6896 1.9628 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1460 2.1299 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0166 -3.5178 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6068 -2.2914 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7813 1.2564 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2895 -3.7992 2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1846 3.1812 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0441 5.2558 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 5.7150 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6104 4.4054 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0764 -1.7307 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1161 1.2463 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4123 -2.3381 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4740 0.6411 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 51 1 0 0 0 0
5 21 1 0 0 0 0
5 29 1 0 0 0 0
6 22 1 0 0 0 0
6 52 1 0 0 0 0
7 23 1 0 0 0 0
7 53 1 0 0 0 0
8 24 1 0 0 0 0
8 54 1 0 0 0 0
9 26 1 0 0 0 0
9 55 1 0 0 0 0
10 27 1 0 0 0 0
10 56 1 0 0 0 0
11 28 2 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
14 48 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 26 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 33 1 0 0 0 0
31 60 1 0 0 0 0
32 34 2 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
33 62 1 0 0 0 0
34 35 1 0 0 0 0
34 63 1 0 0 0 0
M CHG 2 12 -1 15 1
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
4.2 InChl
InChI=1S/C20H28N2O13/c1-8(25)21-13-15(27)18(35-20-17(29)16(28)14(26)11(6-23)33-20)12(7-24)34-19(13)32-10-4-2-9(3-5-10)22(30)31/h2-5,11-20,23-24,26-29H,6-7H2,1H3,(H,21,25)/t11-,12-,13-,14+,15-,16+,17-,18-,19+,20+/m1/s1
4.3 InChlKey
XPNNKRYJIDEOHX-NQTLPEFZSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OC2=CC=C(C=C2)[N+](=O)[O-])CO)OC3C(C(C(C(O3)CO)O)O)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)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
