3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-1.3921 -2.6633 1.9209 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2995 0.5827 1.5266 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0469 -1.2285 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2302 -3.6576 3.3425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 -0.6261 0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0519 -0.7589 1.1967 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2062 -1.6279 1.2010 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0899 -1.2920 2.1913 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8405 -3.1020 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2570 -3.5269 2.0102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3979 -0.5109 2.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8322 1.2690 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3904 -1.6330 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7270 2.7473 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 0.0809 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2270 -1.1879 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6187 -0.0810 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4144 3.4384 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7705 3.4305 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 -2.0263 -1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8412 0.0643 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 4.8125 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6723 4.8047 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 -1.6128 -3.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6186 0.4780 -1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2320 0.8336 -1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4559 -1.1462 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5308 5.4957 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7817 -0.3607 -2.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6825 0.6832 -3.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9063 -1.2968 -2.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5196 -0.3819 -3.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 -0.7949 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7318 -1.4670 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -1.2001 3.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4949 -3.2617 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7209 -3.7372 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5989 -4.5229 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1249 -0.9382 2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2375 0.5434 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3092 1.0153 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 1.0316 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 -2.7205 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7770 -1.1856 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3165 -4.3291 3.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8817 -0.3065 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9843 1.1437 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2353 2.9161 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6643 2.9035 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9146 -3.0031 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7192 0.7279 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4017 5.3504 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4843 5.3367 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2940 -2.2652 -3.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0961 1.4533 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5778 1.6660 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7622 -1.8666 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4543 6.5656 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3865 -0.0384 -3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3807 1.3950 -3.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5576 -2.1265 -2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8700 -0.4993 -4.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 45 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 26 2 0 0 0 0
17 27 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
19 23 2 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
21 25 2 0 0 0 0
21 51 1 0 0 0 0
22 28 2 0 0 0 0
22 52 1 0 0 0 0
23 28 1 0 0 0 0
23 53 1 0 0 0 0
24 29 2 0 0 0 0
24 54 1 0 0 0 0
25 29 1 0 0 0 0
25 55 1 0 0 0 0
26 30 1 0 0 0 0
26 56 1 0 0 0 0
27 31 2 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 32 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
4.2 InChl
InChI=1S/C27H30O5/c28-26-16-24(30-18-22-12-6-2-7-13-22)27(31-19-23-14-8-3-9-15-23)25(32-26)20-29-17-21-10-4-1-5-11-21/h1-15,24-28H,16-20H2/t24-,25-,26?,27+/m1/s1
4.3 InChlKey
PDGHLARNGSMEJE-GWDBROLASA-N
4.4 Canonical SMILES
C1C(C(C(OC1O)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
4.5 lsomeric SMILES
C1[C@H]([C@@H]([C@H](OC1O)COCC2=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
