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
-1.4402 2.7743 1.4954 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5669 1.0370 -0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4962 0.1223 -0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7075 -1.5190 0.7550 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1425 -3.5450 0.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3097 -0.4124 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 -0.1713 0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9200 -0.4835 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9905 0.6781 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1862 -0.0539 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3201 -0.2605 1.3828 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4335 -0.6695 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5039 0.4891 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1062 0.4150 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0561 0.7232 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 -1.3604 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7718 0.0322 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5022 -2.8304 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0995 2.1035 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 -2.6292 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5262 0.6911 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8606 2.7836 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 2.0858 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4811 -1.3791 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 -0.9871 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 0.4322 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4738 -1.3142 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6269 0.6693 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7837 1.6746 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6233 -0.8160 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3963 0.9266 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7556 -0.2496 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8486 -0.6643 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6732 -1.6585 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7498 -0.4244 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9675 1.3104 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0007 1.3834 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 1.7924 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8963 -3.2237 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9088 0.8235 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4007 -2.9527 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0718 0.1587 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 3.8690 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1480 2.6437 -2.1412 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-[(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-LHPNLFKDSA-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
