3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
3.1906 -0.0807 0.3035 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6293 -1.4281 0.9621 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6897 -0.9282 -1.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 -2.8180 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4545 0.7456 1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2711 2.4610 0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0168 1.8971 0.6341 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4979 -0.1291 -1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4340 -4.0420 0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3199 3.0617 1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5853 -1.4407 0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5551 -2.5034 -0.3683 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9395 1.7291 -0.1590 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8862 -0.5234 -0.0769 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8526 0.4454 0.5059 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6767 -1.9478 0.4418 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2123 -2.3677 0.2912 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5658 -0.1230 0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9880 0.2217 -0.8404 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9686 1.3526 -0.5145 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0365 0.8758 0.4696 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6979 -0.4127 -0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6332 -1.4617 -0.3795 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0620 -3.7373 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2352 -2.7166 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6639 2.9267 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7401 0.8105 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8559 4.1083 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 -0.3354 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2650 2.0257 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8368 -0.2467 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5794 2.0987 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3890 0.9558 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7757 0.9568 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4636 -0.1936 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8952 -1.4702 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3980 2.2337 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7755 -0.5496 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0840 0.6130 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 -2.0028 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0799 -2.4057 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8581 -0.1764 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3572 0.5921 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4564 1.7065 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5811 0.7095 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3837 -0.7979 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0955 -1.7559 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1473 1.7341 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5359 -4.5171 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1464 -3.7326 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2341 -2.7992 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6961 -2.5031 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4502 -3.4574 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9850 -3.1658 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5976 2.7365 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6881 1.5605 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9019 0.0633 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5867 -4.9150 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1067 4.3740 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2334 4.9546 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5727 3.8928 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1511 -1.2916 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 2.9253 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9482 3.0662 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4902 -0.2297 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4319 2.0845 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4201 2.9831 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8417 2.6389 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 16 1 0 0 0 0
4 51 1 0 0 0 0
5 18 1 0 0 0 0
5 27 1 0 0 0 0
6 20 1 0 0 0 0
6 55 1 0 0 0 0
7 21 1 0 0 0 0
7 56 1 0 0 0 0
8 22 1 0 0 0 0
8 57 1 0 0 0 0
9 24 1 0 0 0 0
9 58 1 0 0 0 0
10 26 2 0 0 0 0
11 31 1 0 0 0 0
11 36 1 0 0 0 0
12 36 2 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
13 48 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 24 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 32 2 0 0 0 0
30 63 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 37 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 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-(4-methyl-2-oxochromen-7-yl)oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
4.2 InChl
InChI=1S/C24H31NO12/c1-9-6-16(28)35-14-7-12(4-5-13(9)14)34-23-17(25-11(3)27)22(19(30)15(8-26)36-23)37-24-21(32)20(31)18(29)10(2)33-24/h4-7,10,15,17-24,26,29-32H,8H2,1-3H3,(H,25,27)/t10-,15+,17+,18+,19+,20+,21-,22+,23+,24-/m0/s1
4.3 InChlKey
IPZNUDCKTVCLPO-GJWSQKBPSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2O)CO)OC3=CC4=C(C=C3)C(=CC(=O)O4)C)NC(=O)C)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OC3=CC4=C(C=C3)C(=CC(=O)O4)C)NC(=O)C)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
