3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
0.2074 2.6352 -0.0354 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 -1.7979 -1.9852 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1466 1.1506 0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8537 -1.3971 0.2530 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0827 -3.1971 0.4265 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3633 -0.4557 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2842 -1.2923 -0.7583 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0960 0.4251 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3504 -1.3573 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 -0.4575 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 -0.3246 0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2159 1.2299 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4697 -0.5476 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 0.3300 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8022 0.8833 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1501 -0.9527 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1571 0.4720 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -2.7364 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4802 2.2250 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9085 -2.0832 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2003 1.3725 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5294 3.1486 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8728 2.7272 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8979 0.1966 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0248 -2.1572 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5467 -0.1828 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4066 1.1232 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8225 -1.9241 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7894 -2.0920 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 -0.9118 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3290 0.5265 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 -0.3052 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7555 1.8086 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7894 1.9714 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0614 0.0785 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1865 -1.2212 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7355 -0.2989 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 -2.3739 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9466 -3.3370 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7620 0.5623 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9838 -2.1795 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2356 1.0537 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 4.2101 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6656 3.4701 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 38 1 0 0 0 0
3 14 1 0 0 0 0
3 40 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 18 2 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1S)-2-[(5R)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexan-1-ol
4.2 InChl
InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11?,12?,15-,17+/m1/s1
4.3 InChlKey
YGACXVRLDHEXKY-LHLWNEDTSA-N
4.4 Canonical SMILES
C1CC(CCC1C(CC2C3=C(C=CC=C3F)C4=CN=CN24)O)O
4.5 lsomeric SMILES
C1CC(CCC1[C@H](C[C@@H]2C3=C(C=CC=C3F)C4=CN=CN24)O)O
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
