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
1.2723 3.7892 -1.3453 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 2.6011 -1.6827 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 -0.9888 -1.4859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0609 -0.6874 0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7902 1.4544 -0.9105 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 1.9212 -0.7918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7715 0.2635 -1.0546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7511 0.1619 -0.9467 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1772 1.3530 -2.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3796 1.5367 -0.7240 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8336 2.5535 -1.7145 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6892 1.5519 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 -1.9101 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3805 -1.1986 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 2.5417 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3650 -2.9911 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4972 -2.4212 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5336 2.1246 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8994 2.1766 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9298 2.5119 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7169 -2.8433 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9203 -4.1435 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8872 -2.2994 2.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2153 -3.6795 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2972 1.5528 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8408 2.4606 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6239 -3.8479 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8274 -5.1480 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9954 -3.4358 3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3235 -4.8158 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2732 1.5272 1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9542 3.8566 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6363 1.2132 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1797 2.1208 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1793 -5.0001 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 -4.6939 2.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5774 1.4971 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6412 1.8869 2.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3223 4.2163 2.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6657 3.2314 3.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1731 0.5233 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1329 -0.2953 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8517 1.0848 -3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1546 1.8478 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 2.3774 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9356 2.3592 -2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1948 0.6347 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4231 -2.3847 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7146 -1.4307 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0990 -0.4582 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 -1.4598 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0120 2.8005 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4093 3.4299 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8213 2.9128 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0542 1.2059 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0756 -1.9483 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8702 -4.2700 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -1.3246 2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9081 -3.7869 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5728 1.3241 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5433 2.9439 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6766 -3.7323 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4814 -6.0451 -2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2985 -3.3409 4.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1030 -5.7954 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2551 0.4760 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6866 4.6327 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9457 0.7265 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9127 2.3410 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8856 -5.7822 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7972 -5.5787 3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6200 1.2321 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9078 1.1202 3.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3407 5.2632 2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9517 3.5116 4.2487 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
(2S,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-BGSSSCFASA-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@@H](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
