3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
2.1726 -2.7685 0.5995 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8515 0.3501 -0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9242 1.6455 -0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9341 -2.3465 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 0.1372 -0.5873 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 -0.2840 -1.2425 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7134 0.3693 -1.1421 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8618 -1.7692 -0.9505 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9663 -0.5652 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2595 1.6410 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6151 -1.7311 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6788 -0.1877 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0898 2.6665 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2058 1.9699 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 0.0564 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5268 0.6484 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0276 -1.4304 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4548 0.9337 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5913 2.0293 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2582 -1.8180 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 1.1859 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 -0.1978 2.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1750 -2.3852 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8786 1.4737 -2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 2.5640 2.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6363 -3.1604 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 1.9779 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3149 0.3367 3.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5531 -3.7276 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6425 2.2658 -3.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3792 1.7177 3.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7838 -4.1152 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9829 2.5178 -2.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5840 -0.1096 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 0.4637 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6775 -2.3414 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 0.6818 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4035 -1.0446 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1092 2.4353 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1281 2.6743 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6688 3.6723 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6115 1.2204 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7351 2.9426 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2065 1.9658 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7404 -2.2126 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6693 2.7226 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9323 -1.1140 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2683 0.8193 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3310 -1.2783 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2340 -2.1394 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8431 1.3027 -2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5608 3.6396 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5908 -3.4637 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6003 2.1823 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2061 -0.3216 4.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8950 -4.4700 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1947 2.6857 -3.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3198 2.1339 4.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0784 -5.1603 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5772 3.1361 -3.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 45 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
19 46 1 0 0 0 0
20 26 1 0 0 0 0
20 47 1 0 0 0 0
21 27 1 0 0 0 0
21 48 1 0 0 0 0
22 28 2 0 0 0 0
22 49 1 0 0 0 0
23 29 2 0 0 0 0
23 50 1 0 0 0 0
24 30 2 0 0 0 0
24 51 1 0 0 0 0
25 31 2 0 0 0 0
25 52 1 0 0 0 0
26 32 2 0 0 0 0
26 53 1 0 0 0 0
27 33 2 0 0 0 0
27 54 1 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
29 32 1 0 0 0 0
29 56 1 0 0 0 0
30 33 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,6R,6aS)-5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
4.2 InChl
InChI=1S/C28H27FO4/c1-27(2)32-25-22(23(29)24(30)26(25)33-27)18-31-28(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,24-26,30H,18H2,1-2H3/t24-,25+,26-/m0/s1
4.3 InChlKey
MMPZYZZSNMTBBI-NXCFDTQHSA-N
4.4 Canonical SMILES
CC1(OC2C(C(=C(C2O1)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)F)O)C
4.5 lsomeric SMILES
CC1(O[C@H]2[C@H](C(=C([C@H]2O1)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)F)O)C
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
