3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-0.1093 0.6084 -0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6083 4.2006 0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 0.8006 -0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2680 2.0006 0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6313 1.7362 0.0726 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1444 3.0370 -0.1862 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9656 1.7613 -0.6816 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4621 3.0867 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 3.1085 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9279 4.1776 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 -0.5891 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8727 0.4285 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7434 -1.6280 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5197 1.9811 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7669 -0.5806 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3221 0.8106 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7159 -1.7402 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 -2.4816 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8790 -0.1572 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4862 -1.9421 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1552 0.3447 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2354 0.1884 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7165 -2.7058 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 -3.4471 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7104 -1.0951 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3174 -2.8800 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 -3.5592 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4295 -2.4565 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9016 -0.7432 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9816 -0.8996 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8148 -1.3653 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8151 1.6581 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3779 3.1090 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7871 1.5077 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 4.0365 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2744 3.0311 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6439 3.2413 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3761 5.1535 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5716 -0.4398 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2327 -0.9622 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4324 -0.0089 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4729 1.2891 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3394 1.8931 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 2.9061 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7061 -1.0789 1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 -2.4026 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1067 0.9008 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6212 -2.2845 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4594 0.8167 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3750 0.5426 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4719 -2.7949 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7959 -4.1109 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5759 -0.7654 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0983 -3.9400 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5247 -4.3104 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0765 -3.1869 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7724 -1.1057 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6919 -1.3847 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3949 -2.2132 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 32 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 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 2 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 45 1 0 0 0 0
18 24 2 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
20 26 2 0 0 0 0
20 48 1 0 0 0 0
21 29 1 0 0 0 0
21 49 1 0 0 0 0
22 30 2 0 0 0 0
22 50 1 0 0 0 0
23 27 2 0 0 0 0
23 51 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 28 2 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
4.2 InChl
InChI=1S/C27H28O4/c1-4-10-22(11-5-1)18-28-21-26-27(31-20-24-14-8-3-9-15-24)25(16-17-29-26)30-19-23-12-6-2-7-13-23/h1-17,25-27H,18-21H2/t25-,26-,27+/m1/s1
4.3 InChlKey
MXYLLYBWXIUMIT-PFBJBMPXSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COCC2C(C(C=CO2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H](C=CO2)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
