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
-2.4451 -0.9541 0.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 -0.7813 -0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0220 0.3531 -0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 1.8753 0.6783 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 0.8446 -0.7545 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4087 -2.9749 1.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1128 -1.9488 1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5566 0.7629 0.9617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4744 -3.4894 -0.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6089 2.1146 -2.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8841 3.7440 -0.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6936 -2.6390 0.0507 O 0 5 0 0 0 0 0 0 0 0 0 0
8.4428 -0.6831 0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9269 2.4830 0.9818 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5236 -1.4150 0.2679 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.3813 -0.3907 0.0672 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9034 0.8747 0.7827 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3857 1.4200 0.1605 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2353 -1.3955 -0.0768 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6637 -0.9757 0.0873 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4230 0.3076 -0.0274 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7423 -1.6038 0.9730 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1118 -1.5196 0.2999 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4057 -0.0949 -0.1711 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2457 0.4157 -1.0330 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6406 -2.6218 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4401 1.8634 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 3.5539 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 0.2903 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 4.5243 1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 -1.0684 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7903 1.0838 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2139 -1.6337 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0394 0.5185 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2514 -0.8401 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 -0.1074 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7696 0.6728 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1528 1.8559 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1101 -1.7389 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5073 -1.5859 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7642 -0.0510 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 -1.1298 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1458 -2.2088 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3526 -0.0657 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1352 -0.2172 -1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9310 -2.3392 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4647 -3.1618 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8291 2.4041 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1675 2.5659 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4740 2.0444 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 2.0512 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3759 -3.4179 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9723 -1.8757 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6855 0.8753 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1954 -4.2603 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7512 3.0403 -2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1748 4.9714 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6679 5.3160 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6492 4.0060 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1784 -1.7025 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6304 2.1426 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 -2.6946 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8239 1.1672 0.6230 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-[(2S,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-KDKNCOTBSA-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
