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
-3.9969 2.9434 2.0528 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 -3.4445 1.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1739 -1.0027 0.1679 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.9215 -1.0727 0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5305 -2.1728 -1.8723 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5331 2.9107 -0.3880 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 -2.1854 -0.1498 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4385 -1.4289 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1531 -3.0590 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4738 -0.2013 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 -2.2932 2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0381 -1.8276 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8302 1.2181 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0491 -0.9271 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7840 -1.6146 -1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2056 -0.1887 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 2.1343 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1458 1.6523 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2083 3.4383 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0574 0.8933 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 -0.5554 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5517 3.7732 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1784 1.6087 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5962 0.1598 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4479 1.2420 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8577 -2.7875 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0272 -0.5641 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 -2.0036 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5735 -2.5526 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6127 -3.9784 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6066 -0.1309 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2599 -0.6618 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1183 -2.6395 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 -1.7387 2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 -0.6993 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4239 -1.7392 -2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8025 1.8437 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9568 0.9847 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4604 4.1692 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0735 1.2002 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6188 -1.3981 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8839 4.7773 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5849 -0.1265 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3306 1.7899 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 35 1 0 0 0 0
5 12 2 0 0 0 0
5 15 1 0 0 0 0
6 18 1 0 0 0 0
6 22 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-4-(pyridin-3-ylmethyl)morpholine
4.2 InChl
InChI=1S/C19H19ClN4O/c20-16-5-1-4-15(9-16)17-11-22-19(23-17)18-13-25-8-7-24(18)12-14-3-2-6-21-10-14/h1-6,9-11,18H,7-8,12-13H2,(H,22,23)/t18-/m0/s1
4.3 InChlKey
ZCNDUILIWWNVBU-SFHVURJKSA-N
4.4 Canonical SMILES
C1COC[C@H](N1CC2=CN=CC=C2)C3=NC=C(N3)C4=CC(=CC=C4)Cl
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
