3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
1.3499 1.4054 0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4501 -0.1423 1.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2848 -0.7047 0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8433 0.8503 -0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0732 2.6832 0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2760 -0.6727 -0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6664 0.2227 1.7415 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -2.2868 1.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3475 -2.8306 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0116 -1.5388 0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6079 1.1607 0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9540 4.0809 0.8642 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1775 -1.3925 -2.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5888 1.9397 -0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0549 2.2415 -3.1447 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3534 -3.2263 1.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2845 -1.7288 -0.1207 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2921 0.4296 0.4294 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1067 -0.5152 0.6495 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0359 1.8062 1.0466 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2174 0.1633 0.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3320 2.3441 0.6186 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4172 -0.5342 -0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4794 -0.3782 0.0809 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3437 0.5422 0.3858 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6733 -0.9937 0.8140 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1625 -1.8637 -0.3057 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8720 -1.1314 -0.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6418 0.6145 -0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1602 0.1864 -0.8441 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8835 0.6971 -1.5210 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6756 3.6618 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.6846 -1.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6509 1.5876 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0839 2.0519 -2.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3923 -2.9809 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 -4.0640 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 0.5517 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0765 -0.7890 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0987 1.7331 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 0.3492 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 2.5096 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 -0.2503 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0936 -1.0790 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8477 1.5172 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9390 -0.3998 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3754 -2.2510 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6754 -1.9226 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4137 0.9301 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9687 0.0430 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5423 -0.0288 -2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3371 -1.6449 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 4.4405 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 3.5342 2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0264 -2.6249 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0115 2.7708 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1596 2.5081 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1954 1.1416 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0387 2.0895 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0337 2.8731 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2844 -0.5274 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0469 -2.8287 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8567 -3.6573 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7596 -1.6091 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9518 1.9215 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 4.9179 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9393 -1.6950 -2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5955 -3.9730 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4965 -5.0441 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 -3.9807 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2180 2.5625 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2042 3.1081 -3.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 24 1 0 0 0 0
4 31 1 0 0 0 0
5 20 1 0 0 0 0
5 56 1 0 0 0 0
6 29 1 0 0 0 0
6 33 1 0 0 0 0
7 25 1 0 0 0 0
7 61 1 0 0 0 0
8 26 1 0 0 0 0
8 62 1 0 0 0 0
9 27 1 0 0 0 0
9 63 1 0 0 0 0
10 28 1 0 0 0 0
10 64 1 0 0 0 0
11 30 1 0 0 0 0
11 65 1 0 0 0 0
12 32 1 0 0 0 0
12 66 1 0 0 0 0
13 33 1 0 0 0 0
13 67 1 0 0 0 0
14 34 1 0 0 0 0
14 71 1 0 0 0 0
15 35 1 0 0 0 0
15 72 1 0 0 0 0
16 36 2 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 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 32 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 33 1 0 0 0 0
27 47 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 34 1 0 0 0 0
29 49 1 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
31 35 1 0 0 0 0
31 51 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
36 37 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
4.2 InChl
InChI=1S/C20H35NO16/c1-5(25)21-9-16(36-20-14(30)13(29)10(26)6(2-22)35-20)11(27)8(4-24)34-19(9)37-17-12(28)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16-,17+,18+,19+,20+/m1/s1
4.3 InChlKey
CJOPBLPCFAQCNO-NJGGIFKPSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)O)CO)O)CO)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)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
