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
-1.5539 -2.8528 -0.9453 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5919 -0.5023 -2.0486 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6094 -0.4881 1.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 1.4608 -0.2802 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0508 3.5416 0.2193 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6622 0.3245 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3848 0.3166 -0.9011 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9940 -1.0900 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8318 0.9131 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 -0.2316 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1381 0.1493 -0.7178 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2967 -1.1159 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1322 0.8814 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4562 -0.5269 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2973 -0.7171 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 1.4286 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2846 0.0794 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 2.7332 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4686 -2.0843 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0860 2.7302 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4387 -0.4614 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6348 -2.6452 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6075 -1.8434 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4991 0.9665 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1903 1.3333 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0826 -1.7853 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -1.4751 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6075 1.9486 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9800 0.3546 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2749 -1.3256 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2404 0.1231 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1359 0.1575 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5363 -2.1445 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1728 -0.5596 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0634 1.5671 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9582 1.2581 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6813 -1.1794 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8052 -0.4310 -2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2516 3.0415 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3377 -0.1143 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9452 3.1447 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1914 0.1515 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 -3.7175 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 -2.3097 1.2175 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-[(5S)-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-/m0/s1
4.3 InChlKey
YGACXVRLDHEXKY-VDPJLGHJSA-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
