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
3.1737 3.0017 -0.8658 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.3724 2.0775 0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 -2.5495 0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 -0.0682 -0.5234 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9381 1.8058 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2891 1.3270 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5377 0.4254 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3181 -0.8601 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5267 -2.2904 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2776 -3.1374 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 -3.2982 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1236 -2.6270 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4249 -1.2452 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7504 -0.1572 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 1.1602 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3704 -1.0459 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 1.3355 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6628 0.2407 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4705 2.4178 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0047 3.4875 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4243 2.6441 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 1.6394 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8246 1.5973 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2850 -0.0602 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 0.4309 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1178 -0.8942 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 -0.4142 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7711 -2.2808 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3691 -2.7540 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0272 -3.1919 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4595 -4.1523 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4430 2.8986 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 -3.3579 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8442 -4.3142 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8476 -2.5877 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0271 -3.2469 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0083 -0.3134 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8955 -1.8903 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4042 0.3872 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 2.5260 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 4.5331 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 5 1 0 0 0 0
2 32 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 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-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol
4.2 InChl
InChI=1S/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2
4.3 InChlKey
HQNACSFBDBYLJP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(CN1CCCOCCC2=CC3=C(C=C2)SC=C3)O
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
