3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
5.2441 -0.8077 -0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9640 -1.1020 -0.7264 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1724 0.3806 -0.7364 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2289 -1.5574 0.6637 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8669 2.6111 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 2.0266 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0429 1.6930 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4260 -2.3082 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9334 0.9284 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7391 -0.7553 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 -2.6285 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9618 2.2151 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 1.2912 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1967 1.6683 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4149 0.7442 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6746 1.7473 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4552 0.8226 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1877 0.0164 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0039 -2.2117 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 0.9016 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5371 -0.0230 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2852 -2.8474 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8742 -2.8055 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 2.9003 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 3.5618 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3547 -2.1445 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5782 -3.1023 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8140 -3.6000 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5901 -2.6544 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4066 2.7863 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8007 1.1462 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4914 -0.5887 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6077 0.8032 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 1.8232 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9634 0.2222 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3466 2.4331 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9567 0.7864 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9536 -2.4214 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2592 0.9364 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8652 -0.6986 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3195 -2.6634 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6425 -2.4073 -2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1128 -3.9277 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9351 -2.6205 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6545 -2.3419 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7193 -3.8851 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 33 1 0 0 0 0
4 10 2 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 16 2 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(4-propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
4.2 InChl
InChI=1S/C19H23N3O/c1-14(2)23-18-9-5-16(6-10-18)13-15-3-7-17(8-4-15)22-19-20-11-12-21-19/h3-10,14H,11-13H2,1-2H3,(H2,20,21,22)
4.3 InChlKey
GYYRMJMXXLJZAB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)NC3=NCCN3
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
