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
-1.1565 -2.4984 -3.5243 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5367 -0.4145 -2.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 0.8179 -0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 -1.6269 -0.0948 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2466 -1.8493 -1.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3720 1.4364 -1.7739 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 0.2863 -0.6718 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1071 -1.1839 -0.2329 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2141 0.4854 -2.1653 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8409 -2.0760 -1.2373 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3810 -1.7886 -2.6596 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7048 0.4135 -2.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3846 2.2360 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3191 -2.7836 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 -2.5486 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6044 2.7127 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7219 -2.9240 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7722 1.4310 -2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1303 -1.9204 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4739 2.1638 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7762 2.9905 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5669 2.8778 1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6621 -3.6527 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 -2.3257 2.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1802 -0.8814 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3040 -2.3749 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9104 3.4335 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7010 3.3207 2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9660 -3.7831 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 -2.4560 2.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6915 3.5379 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9082 1.4713 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4034 -0.2972 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5273 -1.7905 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 3.5986 1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3300 -3.1848 2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5770 -0.7517 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3436 4.2193 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5601 2.1529 1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7778 3.5269 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 0.8190 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 -1.2021 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1081 1.4823 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6597 -3.1422 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6530 -2.1051 -2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 -0.5619 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8542 0.5538 -3.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4907 2.6074 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 2.6660 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0516 -3.6744 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 -2.7295 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1688 -2.5574 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9603 -3.5969 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1595 0.4054 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9643 1.9078 -2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 2.8624 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6609 2.6612 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3913 -4.1211 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3633 -1.7528 3.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2725 -0.5193 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2782 -3.1820 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 3.6479 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6725 3.4475 3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6983 -4.3495 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6740 -1.9889 3.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3559 4.0887 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7415 0.4012 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4439 0.5066 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4413 -2.1440 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7563 3.9418 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3456 -3.2855 2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5296 -0.2973 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5126 5.2892 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8971 1.6137 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2850 4.0575 1.9329 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
(2R,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-RUOAZZEASA-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
