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
-2.5131 2.5222 -0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9444 -2.5989 0.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 0.0270 -0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8621 0.4999 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 1.3595 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6606 1.8374 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6842 -0.5801 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2746 -0.3306 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1497 -1.6196 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7411 -0.2557 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4006 -1.3775 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 0.9357 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7593 -1.3080 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 1.0053 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4582 -0.1165 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 1.5558 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5160 1.0941 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0793 1.8935 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6657 2.2952 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5790 -0.1411 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1637 -1.0708 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5890 -0.7371 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0408 -1.3541 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 0.2903 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7546 -1.1671 -1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3009 -2.1316 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2200 -3.2422 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -2.3111 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9378 1.8171 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2729 -2.1813 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3427 1.9330 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5160 -0.0621 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 9 1 0 0 0 0
2 27 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 22 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
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(benzylamino)oxetan-3-yl]ethanol
4.2 InChl
InChI=1S/C12H17NO2/c14-7-6-12(9-15-10-12)13-8-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2
4.3 InChlKey
JVFHTAATPZQWKL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(CO1)(CCO)NCC2=CC=CC=C2
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
