3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
5.1050 0.1093 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8304 -0.1831 -0.7434 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8997 -0.5365 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9768 0.6516 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 -1.3863 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 -0.0493 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0455 -0.7819 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9459 1.3315 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2727 -1.1677 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5347 1.9120 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 -1.5541 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9550 2.0075 -1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4903 -1.8272 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2166 -0.0694 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 3.1685 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8956 -2.6002 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5531 3.2639 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4104 -2.8732 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1420 3.8444 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1132 -3.2597 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 -0.5509 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1564 1.5357 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9851 0.9669 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 -1.7916 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 -2.2112 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1450 -0.0926 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4024 -1.8126 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 -0.6349 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5294 1.4038 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8139 -1.0580 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5244 1.5768 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9777 -1.5386 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9979 0.6375 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6137 -1.0852 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9307 0.1347 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 3.6212 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 -2.9022 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5646 3.7885 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5839 -3.3837 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6083 4.8224 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 -4.0737 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 17 2 0 0 0 0
12 31 1 0 0 0 0
13 18 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzhydryl-3-(methoxymethyl)azetidine
4.2 InChl
InChI=1S/C18H21NO/c1-20-14-15-12-19(13-15)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3
4.3 InChlKey
UZMOKQUZHHAIAG-UHFFFAOYSA-N
4.4 Canonical SMILES
COCC1CN(C1)C(C2=CC=CC=C2)C3=CC=CC=C3
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
