3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-1.9310 -0.5557 1.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3524 1.3151 0.2661 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8304 3.3678 -0.3148 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 0.1669 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 0.2029 0.7963 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2118 -1.2710 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1081 0.7934 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4442 -0.3851 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 0.0277 0.7453 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4743 -1.3399 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3693 0.7211 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6692 -0.7083 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 -0.8634 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5979 1.2502 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0606 -0.1004 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9252 2.5900 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2013 -2.2234 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 2.5341 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2371 -0.6679 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3901 -2.8112 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3950 -2.0429 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6949 0.7633 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 1.2367 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3438 -1.9215 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3892 -1.6895 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8967 1.8419 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3028 0.2818 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5196 -1.4795 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 -0.0853 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8063 0.0910 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2985 -0.8229 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6996 -2.3848 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2211 1.1199 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 1.3573 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5384 -0.7142 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9348 -1.3120 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1725 -0.4551 2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0194 2.9219 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4359 -2.8220 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7678 2.9220 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0146 -0.0808 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5439 -3.8787 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3081 -2.5296 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 37 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 16 2 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
4.2 InChl
InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2
4.3 InChlKey
YTRRAUACYORZLX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(CC2C3=CC=CC=C3C4=CN=CN24)O
4.5 lsomeric SMILES
-
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
