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
-1.1434 -2.8080 0.8166 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 0.0348 1.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7426 -0.6296 -0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7785 1.4700 0.2266 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5192 3.4825 -0.1993 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6939 0.3558 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3857 0.6170 0.6027 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7911 1.3164 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1316 -1.1057 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1921 0.0117 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1187 0.2235 0.5996 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1227 1.0379 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4653 -1.3774 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5527 -0.4168 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2041 -0.7764 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 1.2917 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3348 -0.1042 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 2.7849 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 -2.1548 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4845 2.5520 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4575 -0.7800 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3289 -2.8522 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4454 -2.1731 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5392 0.5550 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 1.6933 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9327 1.2283 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 2.3533 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3866 -1.7907 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2451 -1.3636 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1384 0.4153 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3586 -1.0663 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0229 0.2260 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8990 1.7022 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0467 1.2803 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 -1.2923 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7783 -2.4124 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7844 -0.6088 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 0.5429 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5829 3.1988 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0038 -1.5584 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4305 2.8602 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3202 -0.2621 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3506 -3.9365 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3110 -2.7440 -0.9720 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-[(1R)-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-LRBMDJJVSA-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
