3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
4.1801 -1.1916 0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4775 -1.7548 0.3670 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9425 0.4569 -0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8260 -0.6868 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3077 0.9986 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9637 1.4897 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8649 -1.7455 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 -0.0998 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4483 0.9755 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8252 0.2095 -1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 1.2746 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0507 0.0266 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 -0.2674 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6601 0.7975 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4490 -0.4830 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 -1.1687 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 -0.3596 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 1.3979 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4159 1.8145 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0515 2.3292 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1572 1.8924 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 -2.5698 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6874 -2.1656 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1827 -0.4625 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3315 0.2870 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1305 -0.0196 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 1.8743 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4260 -0.8659 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3652 1.0320 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1556 0.1813 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7811 -0.5907 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8716 -2.3451 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 15 1 0 0 0 0
2 32 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 14 2 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(morpholin-4-ylmethyl)phenyl]methanol
4.2 InChl
InChI=1S/C12H17NO2/c14-10-12-3-1-11(2-4-12)9-13-5-7-15-8-6-13/h1-4,14H,5-10H2
4.3 InChlKey
MWVQMAWLNHACQK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CC2=CC=C(C=C2)CO
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
