3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-0.4538 -0.2577 -2.9696 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0859 -1.8964 -0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3355 0.8023 -0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3485 -1.7087 -1.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2096 -2.3270 -3.7654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 1.2346 -1.4826 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 -1.3059 -0.2875 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0664 0.1933 -0.5835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9610 -2.0392 -1.3966 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3303 0.4988 -2.0383 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4167 -1.6704 -2.7783 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8238 0.3368 -2.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 -1.6519 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2068 2.2020 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0102 -2.4597 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7128 -2.6579 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4177 2.7060 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9409 1.1401 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 -1.7629 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6332 2.1136 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3979 -3.8695 2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0311 -2.3818 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5323 3.1413 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4293 2.7388 1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2902 -0.8152 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4677 -2.0624 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4013 -4.8049 2.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0345 -3.3173 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6581 3.6097 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5553 3.2071 2.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8878 3.4140 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 1.7184 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4760 -0.1672 1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6535 -1.4143 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7195 -4.5289 1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6697 3.6425 1.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6576 -0.4668 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5312 4.3191 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6651 2.6236 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9197 3.9240 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 -1.4149 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6675 0.6289 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8524 -3.1273 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0997 1.5428 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6087 -2.0371 -2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 0.5609 -3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1650 -0.6866 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8760 -1.7257 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0543 -0.6411 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3117 2.4525 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1274 2.7214 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6571 -2.4201 -4.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2280 -3.4596 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 -2.6101 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2833 0.1193 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1840 1.3620 -2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 -4.0973 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 -1.4513 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5370 3.1172 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5686 2.3989 2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 -0.5740 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4770 -2.7972 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 -5.7487 2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0603 -3.1040 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5266 3.9468 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5652 3.2310 3.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5879 3.7344 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8261 0.7135 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4816 0.5652 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5736 -1.6471 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5005 -5.2577 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5470 4.0055 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5811 0.0370 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7289 5.3318 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9663 2.3166 2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4200 4.6290 1.5684 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 52 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 42 1 0 0 0 0
9 11 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 16 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 17 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 19 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 31 2 0 0 0 0
20 32 1 0 0 0 0
21 27 1 0 0 0 0
21 57 1 0 0 0 0
22 28 2 0 0 0 0
22 58 1 0 0 0 0
23 29 1 0 0 0 0
23 59 1 0 0 0 0
24 30 2 0 0 0 0
24 60 1 0 0 0 0
25 33 1 0 0 0 0
25 61 1 0 0 0 0
26 34 2 0 0 0 0
26 62 1 0 0 0 0
27 35 2 0 0 0 0
27 63 1 0 0 0 0
28 35 1 0 0 0 0
28 64 1 0 0 0 0
29 36 2 0 0 0 0
29 65 1 0 0 0 0
30 36 1 0 0 0 0
30 66 1 0 0 0 0
31 38 1 0 0 0 0
31 67 1 0 0 0 0
32 39 2 0 0 0 0
32 68 1 0 0 0 0
33 37 2 0 0 0 0
33 69 1 0 0 0 0
34 37 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
38 40 2 0 0 0 0
38 74 1 0 0 0 0
39 40 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
4.2 InChl
InChI=1S/C34H36O6/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-35H,21-25H2/t30-,31-,32+,33-,34+/m1/s1
4.3 InChlKey
OGOMAWHSXRDAKZ-RUOAZZEASA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COCC2C(C(C(C(O2)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
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
