3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
1.8632 -0.0804 -0.7212 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9728 1.4481 0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9928 1.0720 -1.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2825 2.7000 -1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8440 -0.9303 -0.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4249 -0.8306 0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7615 1.8401 0.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7494 3.5957 -2.2931 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7434 3.5335 2.7247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 -3.3865 -0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 -2.0506 -2.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8180 -0.1765 1.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 -1.4456 0.6278 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8868 -2.0537 -0.1631 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6071 0.5388 -0.4368 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4874 -0.5316 -0.4866 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3579 1.6458 -1.4636 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0891 -0.6277 -0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7704 0.0608 0.3715 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1657 -0.3552 1.0469 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0807 2.1601 -1.3651 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2641 1.1380 1.3660 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8825 0.1029 -0.4829 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8798 1.6853 1.7240 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4042 3.1826 -2.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8987 3.1875 1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0986 -2.7969 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5169 -2.6385 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0770 -0.7435 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0302 -3.5096 1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4001 -4.1350 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8475 0.3622 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5638 -1.6587 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1046 0.5528 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8209 -1.4681 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5913 -0.3624 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5522 0.9751 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 0.9849 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3658 -1.1061 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5641 1.2622 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 -0.2435 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3338 -0.4226 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9288 -0.9072 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2645 2.6314 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9799 1.2957 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0668 0.5893 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4919 1.1715 2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4250 -1.0651 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3048 2.7391 -3.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7548 4.0603 -2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9730 -2.6381 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8876 3.7602 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7707 3.4732 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0930 3.0604 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0843 -0.6414 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9832 2.7440 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9347 4.2425 -2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7781 4.4929 2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 -3.2049 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8194 -3.2678 2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0488 -4.5903 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 -4.4155 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8093 -4.5197 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3987 -4.5791 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4975 1.0780 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9672 -2.5212 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6516 1.4303 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 -2.1842 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5018 0.9656 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7956 0.9353 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0357 1.9014 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 19 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 17 1 0 0 0 0
4 54 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 20 1 0 0 0 0
6 55 1 0 0 0 0
7 22 1 0 0 0 0
7 56 1 0 0 0 0
8 25 1 0 0 0 0
8 57 1 0 0 0 0
9 26 1 0 0 0 0
9 58 1 0 0 0 0
10 27 2 0 0 0 0
11 28 2 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
13 48 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
14 51 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 23 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 34 1 0 0 0 0
32 65 1 0 0 0 0
33 35 2 0 0 0 0
33 66 1 0 0 0 0
34 36 2 0 0 0 0
34 67 1 0 0 0 0
35 36 1 0 0 0 0
35 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C23H34N2O12/c1-10(28)24-16-20(32)18(30)14(8-26)35-22(16)37-21-17(25-11(2)29)23(36-15(9-27)19(21)31)34-13-6-4-12(33-3)5-7-13/h4-7,14-23,26-27,30-32H,8-9H2,1-3H3,(H,24,28)(H,25,29)/t14-,15-,16-,17-,18+,19-,20-,21-,22+,23-/m1/s1
4.3 InChlKey
QYRBZLMELQPTLF-SZQBMKRCSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)CO)OC3=CC=C(C=C3)OC)NC(=O)C)CO)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)CO)OC3=CC=C(C=C3)OC)NC(=O)C)CO)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
