3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
3.5157 1.2951 0.7927 S 0 0 0 0 0 0 0 0 0 0 0 0
9.5412 -0.9363 -0.5944 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8047 0.5157 0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 -2.1197 -1.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8565 -2.9759 0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4113 -2.0274 -0.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7705 1.5836 1.8565 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8278 -1.2842 -1.0884 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0670 -2.1489 -0.8365 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6229 -0.2737 0.0564 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2711 -1.2425 -0.5716 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9656 -0.2585 0.5659 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4755 0.6750 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1162 0.7177 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3943 0.7460 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 1.4765 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3382 1.6184 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3634 2.4198 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4445 2.3489 -1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 1.6778 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 3.3613 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9243 0.7056 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8543 -0.6626 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1159 -0.2815 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 -1.2343 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5213 -0.4521 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3090 -1.2499 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0918 0.1817 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6668 -1.4137 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4496 0.0180 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2372 -0.7796 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9813 -0.7586 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2563 -2.8287 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3991 -0.7974 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4970 -0.6807 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7901 -0.7764 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0418 0.1954 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2851 1.3336 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3751 0.1216 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8684 -2.7382 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6270 -2.4312 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5673 -2.6390 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3393 1.4468 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4815 2.9681 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 2.7018 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4456 1.4361 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5137 2.1984 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8793 4.0982 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6913 2.8183 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5632 3.9276 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9425 -1.2358 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 -2.2932 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8828 -1.7497 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4967 0.8003 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2806 -2.0340 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8938 0.5096 -2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 31 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 40 1 0 0 0 0
5 9 1 0 0 0 0
5 41 1 0 0 0 0
6 11 1 0 0 0 0
6 42 1 0 0 0 0
7 14 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 19 2 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 52 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3
4.3 InChlKey
XTNGUQKDFGDXSJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
4.5 lsomeric SMILES
-
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
