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
0.4058 -0.1551 2.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5216 0.5886 -0.4013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6751 -1.1179 -0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 1.6733 0.5306 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3634 2.1160 2.9896 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4430 -1.7579 3.3734 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 0.4776 -0.3146 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7137 -0.9441 0.1093 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5955 1.5279 0.6752 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9245 -1.2182 1.6085 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9265 1.1381 2.1173 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3722 -1.5366 1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 -0.3208 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 -2.4149 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1664 2.0869 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6348 1.8132 4.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5420 -0.1630 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5815 -2.5399 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 2.2222 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1080 0.7445 -2.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3446 -0.9259 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5375 -2.1907 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9630 -3.0044 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 1.1287 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2586 3.4398 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4944 0.8909 -2.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7308 -0.7795 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8924 -2.3073 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3178 -3.1210 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8129 1.2546 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6452 3.5656 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3057 0.1288 -1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2825 -2.7725 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4223 2.4729 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 0.6469 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2117 -1.7272 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 2.5040 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4071 -2.0925 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0131 1.1469 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0633 -0.7249 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7170 -2.4397 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6189 -0.1343 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 -1.3699 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0878 -2.6323 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5464 -3.1849 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6831 3.0427 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 1.3736 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1363 -0.9488 3.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 0.9046 4.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7109 1.7088 4.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2684 2.6419 4.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4852 1.3446 -2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9109 -1.6381 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2467 -1.8218 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2198 -3.2759 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9620 0.1795 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 4.2966 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9421 1.5985 -3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3627 -1.3729 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6436 -2.0336 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6218 -3.4817 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4182 0.4060 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1199 4.5141 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3852 0.2428 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3375 -2.8617 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5018 2.5712 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
20 52 1 0 0 0 0
21 27 2 0 0 0 0
21 53 1 0 0 0 0
22 28 1 0 0 0 0
22 54 1 0 0 0 0
23 29 2 0 0 0 0
23 55 1 0 0 0 0
24 30 1 0 0 0 0
24 56 1 0 0 0 0
25 31 2 0 0 0 0
25 57 1 0 0 0 0
26 32 2 0 0 0 0
26 58 1 0 0 0 0
27 32 1 0 0 0 0
27 59 1 0 0 0 0
28 33 2 0 0 0 0
28 60 1 0 0 0 0
29 33 1 0 0 0 0
29 61 1 0 0 0 0
30 34 2 0 0 0 0
30 62 1 0 0 0 0
31 34 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
4.2 InChl
InChI=1S/C28H32O6/c1-30-28-27(33-20-23-15-9-4-10-16-23)26(32-19-22-13-7-3-8-14-22)25(24(17-29)34-28)31-18-21-11-5-2-6-12-21/h2-16,24-29H,17-20H2,1H3/t24-,25-,26+,27-,28+/m1/s1
4.3 InChlKey
MOKYEUQDXDKNDX-DFLSAPQXSA-N
4.4 Canonical SMILES
COC1C(C(C(C(O1)CO)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
4.5 lsomeric SMILES
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
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
