3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
0.7746 1.3691 -0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0939 1.1788 0.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7236 3.2985 -1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 -0.2406 0.7102 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3763 2.7349 0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7468 -1.7377 2.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6231 -1.4676 -2.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1450 2.4251 -1.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 5.3209 -0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6964 3.0923 3.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8674 -2.9254 -1.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5162 -1.2063 0.3085 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9343 0.1178 0.4027 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8494 1.1575 -0.2374 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2296 2.5580 -0.1720 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3032 2.5533 -0.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4530 0.1304 -0.2593 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9719 2.7667 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8555 -1.9755 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7936 -1.8398 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4114 -3.2145 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3739 -3.1325 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0226 2.0580 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5318 -0.9074 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2865 4.5892 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9080 -4.3240 1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8310 -4.1559 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3775 -5.3735 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3392 -5.2903 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8964 2.5249 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2277 4.9974 -2.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 -0.3034 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 -2.1837 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1303 2.9121 2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4809 -0.9826 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9402 -2.8629 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 2.8540 1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7720 -2.2624 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6745 -2.2531 -2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8409 0.3428 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0575 0.8894 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 3.0846 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6856 3.3476 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4885 -0.6065 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 3.7437 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6837 1.9967 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9370 -4.3886 2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8013 -4.0925 -2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7779 -6.2677 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7105 -6.1215 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6400 3.2277 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4188 1.6728 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2904 3.0376 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8764 6.0307 -2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5273 4.3540 -3.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2250 4.9371 -3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1654 0.6991 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1712 -2.6552 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0867 -0.4560 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1615 -3.8597 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1788 3.0589 2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8434 1.8570 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8256 3.6129 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1208 -1.3421 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1199 -2.0613 -3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4999 -2.9255 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 18 1 0 0 0 0
5 34 1 0 0 0 0
6 19 2 0 0 0 0
7 20 2 0 0 0 0
8 23 2 0 0 0 0
9 25 2 0 0 0 0
10 34 2 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 22 1 0 0 0 0
21 26 2 0 0 0 0
22 27 2 0 0 0 0
23 30 1 0 0 0 0
24 32 2 0 0 0 0
24 33 1 0 0 0 0
25 31 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 35 1 0 0 0 0
32 57 1 0 0 0 0
33 36 2 0 0 0 0
33 58 1 0 0 0 0
34 37 1 0 0 0 0
35 38 2 0 0 0 0
35 59 1 0 0 0 0
36 38 1 0 0 0 0
36 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C27H27NO11/c1-14(29)35-13-21-23(36-15(2)30)24(37-16(3)31)22(27(39-21)38-18-11-9-17(34-4)10-12-18)28-25(32)19-7-5-6-8-20(19)26(28)33/h5-12,21-24,27H,13H2,1-4H3/t21-,22-,23-,24-,27-/m1/s1
4.3 InChlKey
YKSPBIYKEHIGHE-XMPCBSOPSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)OC)N3C(=O)C4=CC=CC=C4C3=O)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)OC)N3C(=O)C4=CC=CC=C4C3=O)OC(=O)C)OC(=O)C
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
