3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-1.1662 -2.2798 -3.6482 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4320 -0.2851 -2.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 0.8257 -0.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1365 -1.8128 -0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 -1.7209 -1.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 1.2723 -1.4929 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0508 0.2238 -0.5680 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1705 -1.2692 -0.2350 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3418 0.5020 -2.0307 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9192 -2.0376 -1.3268 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3820 -1.6861 -2.7070 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8367 0.3493 -2.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 2.2311 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1049 -3.0254 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9679 -2.4526 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4265 2.7401 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4724 -3.2975 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9460 1.1872 -1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2529 -1.7604 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6295 2.1870 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5467 3.1458 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4361 2.8071 1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3918 -4.0381 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8246 -2.8096 2.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2724 -0.7864 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4280 -2.0903 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6764 3.6188 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5658 3.2800 2.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6630 -4.2909 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0960 -3.0624 2.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 3.4801 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0232 1.8237 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4668 -0.1426 1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6224 -1.4463 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6860 3.6859 1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0151 -3.8030 2.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6418 -0.4725 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5062 4.4097 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6583 2.7535 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8997 4.0464 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6876 0.6610 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6968 -1.3208 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0999 1.5380 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8169 -3.1233 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6346 -2.0613 -2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1874 -0.6671 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0363 0.5529 -3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3173 2.5036 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1393 2.7279 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8032 -3.8538 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 -2.9822 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3622 -2.5667 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1711 -3.4662 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2979 0.1745 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1868 1.3872 -2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5530 3.0950 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 2.4907 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1302 -4.4212 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1182 -2.2290 3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3634 -0.5214 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4255 -2.8457 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5494 3.9329 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5741 3.3306 3.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3791 -4.8668 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3708 -2.6817 3.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 3.7756 -2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8382 0.8201 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4841 0.6104 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5373 -1.7028 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5661 4.0524 2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0052 -3.9994 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5719 0.0282 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 5.4166 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9641 2.4711 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3939 4.7704 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 15 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 12 1 0 0 0 0
9 43 1 0 0 0 0
10 11 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 52 1 0 0 0 0
15 53 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 54 1 0 0 0 0
18 55 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 56 1 0 0 0 0
22 28 2 0 0 0 0
22 57 1 0 0 0 0
23 29 1 0 0 0 0
23 58 1 0 0 0 0
24 30 2 0 0 0 0
24 59 1 0 0 0 0
25 33 1 0 0 0 0
25 60 1 0 0 0 0
26 34 2 0 0 0 0
26 61 1 0 0 0 0
27 35 2 0 0 0 0
27 62 1 0 0 0 0
28 35 1 0 0 0 0
28 63 1 0 0 0 0
29 36 2 0 0 0 0
29 64 1 0 0 0 0
30 36 1 0 0 0 0
30 65 1 0 0 0 0
31 38 1 0 0 0 0
31 66 1 0 0 0 0
32 39 2 0 0 0 0
32 67 1 0 0 0 0
33 37 2 0 0 0 0
33 68 1 0 0 0 0
34 37 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
37 72 1 0 0 0 0
38 40 2 0 0 0 0
38 73 1 0 0 0 0
39 40 1 0 0 0 0
39 74 1 0 0 0 0
40 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
4.2 InChl
InChI=1S/C34H35FO5/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/h1-20,30-34H,21-25H2/t30-,31-,32+,33-,34?/m1/s1
4.3 InChlKey
QNXIKNZDQVSBCO-BKJHVTENSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COCC2C(C(C(C(O2)F)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(O2)F)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
