3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 1 0 0 0 0 0999 V2000
0.0224 -0.4270 -0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2812 0.5098 -1.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2288 1.0528 1.7580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6461 1.1448 -0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4494 -3.0359 0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9854 4.1562 -1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4025 -0.0470 -1.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5156 -0.8798 2.9909 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7991 -4.7828 -0.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6033 3.1428 -0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 1.2374 -0.6428 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6442 1.8576 -0.7245 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2004 0.2888 0.5497 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0607 -0.7474 0.6304 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4353 0.9308 -0.1401 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5420 -2.1392 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2119 4.1813 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 0.3851 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 -0.0834 -1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3932 0.3349 2.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3321 -0.4703 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 5.4111 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2001 0.4782 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6040 -0.8049 -3.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 1.2610 4.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7148 -4.3393 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2961 -0.2897 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4280 -1.2383 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8302 -0.5794 -2.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9099 -1.1480 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5270 -5.1675 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8125 -0.1929 2.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7958 2.0433 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4106 2.0424 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 -0.2495 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5932 -0.8110 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 1.1712 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 -2.4774 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8982 -2.1345 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 3.2600 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 5.8234 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 6.1622 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1777 5.1599 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7419 1.1605 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8266 -1.5708 -3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 -0.0927 -4.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5798 -1.2937 -3.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2381 1.9608 4.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 1.7991 4.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5280 0.6793 5.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9177 -1.9117 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8626 0.3978 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4339 -1.2698 -3.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 -0.9504 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7656 -1.7501 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 -5.1472 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2998 -4.7874 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 -6.2028 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5394 0.6219 2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 -0.0059 3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2980 -1.1247 2.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 16 1 0 0 0 0
5 26 1 0 0 0 0
6 17 2 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 26 2 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 22 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 27 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 31 1 0 0 0 0
27 30 1 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2,5-dimethylphenoxy)oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C22H29NO9/c1-11-7-8-12(2)17(9-11)31-22-19(23-13(3)24)21(30-16(6)27)20(29-15(5)26)18(32-22)10-28-14(4)25/h7-9,18-22H,10H2,1-6H3,(H,23,24)/t18-,19-,20-,21-,22-/m1/s1
4.3 InChlKey
HLGSHDLKGYMREZ-ZGJYDULXSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
4.5 lsomeric SMILES
-
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
