3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
-0.8338 1.0428 -0.7527 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8169 2.8809 -0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 -0.9814 -1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4836 4.1074 0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2287 2.1394 0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7853 -0.2716 -2.3796 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2059 -0.3410 1.9756 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 -5.2478 0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6765 -0.0401 -0.3144 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5887 0.8367 -0.6963 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6757 2.1557 0.0777 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4262 3.0140 -0.1320 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8416 2.1883 0.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2393 0.1478 -0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1097 2.9760 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6439 -0.4876 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 -0.5207 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5395 -1.3272 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0657 -1.3471 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2234 3.8570 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 -2.0391 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6724 -2.0192 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6999 -2.0606 1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 2.8107 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6419 4.2308 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3321 -2.7485 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8503 -2.7693 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 -3.2899 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9462 -1.8666 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5951 1.8729 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7603 -4.3681 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7099 -2.9448 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0426 5.4708 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1169 -4.1956 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0787 1.0579 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1729 1.8165 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1401 0.1864 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2340 0.9450 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7177 0.1299 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2424 -5.0009 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6971 1.0533 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7890 1.9500 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4360 3.4304 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9036 1.8475 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1395 -0.1831 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1097 3.2841 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 3.8666 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4169 3.7504 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6057 4.7533 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1680 3.4801 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0425 -2.0040 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3296 -2.0770 2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4738 3.1454 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5430 3.7012 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3863 3.4408 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2292 -3.3089 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3828 -3.3453 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0602 -3.4289 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 -0.9073 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2926 -5.3398 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7582 -2.7417 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 5.6780 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 6.2959 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6351 1.0910 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8036 2.4450 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5160 -0.4489 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6835 0.9005 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5437 -0.5489 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6807 -5.9453 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7786 -4.7076 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3746 -4.2774 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 48 1 0 0 0 0
5 15 1 0 0 0 0
5 24 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 34 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 25 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
23 27 1 0 0 0 0
23 52 1 0 0 0 0
24 30 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 33 2 0 0 0 0
25 55 1 0 0 0 0
26 27 2 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 31 1 0 0 0 0
28 58 1 0 0 0 0
29 32 2 0 0 0 0
29 59 1 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
31 34 2 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
35 37 1 0 0 0 0
35 64 1 0 0 0 0
36 38 2 0 0 0 0
36 65 1 0 0 0 0
37 39 2 0 0 0 0
37 66 1 0 0 0 0
38 39 1 0 0 0 0
38 67 1 0 0 0 0
39 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C31H31NO8/c1-3-17-38-28-26(32-29(34)23-11-7-8-12-24(23)30(32)35)31(39-22-15-13-21(36-2)14-16-22)40-25(27(28)33)19-37-18-20-9-5-4-6-10-20/h3-16,25-28,31,33H,1,17-19H2,2H3/t25-,26-,27-,28-,31-/m1/s1
4.3 InChlKey
UGQLXVORDHWCEW-WQBXQMBKSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2C(C(C(C(O2)COCC3=CC=CC=C3)O)OCC=C)N4C(=O)C5=CC=CC=C5C4=O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)O)OCC=C)N4C(=O)C5=CC=CC=C5C4=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
