3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 1 0 0 0 0 0999 V2000
0.9601 1.2654 -1.6633 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8728 1.4770 -0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5788 -0.1404 0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4461 3.2545 -2.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6809 2.7801 -0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6112 -1.5658 -2.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6171 -1.1867 2.2756 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2201 -4.9557 -0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4246 -0.9895 -0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7731 0.3010 -0.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6514 1.2907 -0.9273 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9591 2.6508 -1.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5686 2.5511 -1.1821 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5937 0.1460 -0.8539 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2856 2.9133 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7679 -1.7660 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 -1.5802 1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4032 -2.9624 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4056 -2.8501 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7272 2.3916 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 -1.3354 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9348 -4.0607 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9397 -3.8299 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9908 2.5501 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4168 3.1029 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4822 -5.0663 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4848 -4.9519 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1568 -2.2678 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 -1.6092 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0702 1.7096 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0712 3.5362 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8820 2.9422 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 -3.4863 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6420 -2.8278 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 -3.7663 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2449 1.8571 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2458 3.6838 1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 1.7151 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6132 4.0219 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3327 2.8442 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8579 1.5658 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9753 3.8726 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5977 2.6445 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1018 -5.8691 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 0.6665 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 0.8912 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2229 3.3380 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9252 3.2542 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5533 -0.6794 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 3.9500 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9769 2.2687 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 2.7013 -3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9588 2.0339 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3018 3.3950 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9326 -4.1492 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9412 -3.7425 2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 2.4436 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 4.1341 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 -5.9500 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9168 -5.7491 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5781 -2.0529 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0485 -0.8823 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0114 0.9359 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2302 4.1941 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7247 -4.1695 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2208 -3.0393 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0909 1.2029 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3140 4.4518 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9281 0.8673 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1380 4.9823 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2471 2.9588 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3421 0.6091 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5513 4.7123 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6582 2.5282 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6824 -6.7601 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 -5.4600 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0654 -6.1933 0.9037 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 52 1 0 0 0 0
5 15 1 0 0 0 0
5 25 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 35 1 0 0 0 0
8 44 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 45 1 0 0 0 0
11 12 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 47 1 0 0 0 0
13 15 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 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 24 1 0 0 0 0
20 53 1 0 0 0 0
20 54 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 55 1 0 0 0 0
23 27 1 0 0 0 0
23 56 1 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 32 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 2 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
28 33 1 0 0 0 0
28 61 1 0 0 0 0
29 34 2 0 0 0 0
29 62 1 0 0 0 0
30 36 1 0 0 0 0
30 63 1 0 0 0 0
31 37 2 0 0 0 0
31 64 1 0 0 0 0
32 38 2 0 0 0 0
32 39 1 0 0 0 0
33 35 2 0 0 0 0
33 65 1 0 0 0 0
34 35 1 0 0 0 0
34 66 1 0 0 0 0
36 40 2 0 0 0 0
36 67 1 0 0 0 0
37 40 1 0 0 0 0
37 68 1 0 0 0 0
38 41 1 0 0 0 0
38 69 1 0 0 0 0
39 42 2 0 0 0 0
39 70 1 0 0 0 0
40 71 1 0 0 0 0
41 43 2 0 0 0 0
41 72 1 0 0 0 0
42 43 1 0 0 0 0
42 73 1 0 0 0 0
43 74 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
44 77 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)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C35H33NO8/c1-40-25-16-18-26(19-17-25)43-35-30(36-33(38)27-14-8-9-15-28(27)34(36)39)32(42-21-24-12-6-3-7-13-24)31(37)29(44-35)22-41-20-23-10-4-2-5-11-23/h2-19,29-32,35,37H,20-22H2,1H3/t29-,30-,31-,32-,35-/m1/s1
4.3 InChlKey
QKFDXGIKVGVBGT-PVEIOGNQSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2C(C(C(C(O2)COCC3=CC=CC=C3)O)OCC4=CC=CC=C4)N5C(=O)C6=CC=CC=C6C5=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)OCC4=CC=CC=C4)N5C(=O)C6=CC=CC=C6C5=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
