3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
1.0647 -2.1868 0.6201 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3026 0.5876 0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6275 0.8577 0.8015 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6025 -0.1072 0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 0.6747 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2210 -0.0468 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 -0.1357 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0977 -0.5056 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7468 0.3873 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7170 -0.3050 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 -0.7667 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8442 0.1559 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3107 -1.3466 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3439 0.7241 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -0.8119 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3253 -0.2644 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1003 1.3986 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3638 1.6907 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 1.7308 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 0.4429 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7696 -0.7126 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0580 0.9780 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 0.8049 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4433 -0.8178 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9539 -0.6397 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2557 1.0659 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2041 -0.1303 2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9237 -1.3394 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5756 -1.8493 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2022 -2.0801 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6657 -1.7783 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8551 0.1030 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0725 -0.6392 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3129 2.1447 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5635 2.6466 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,3-dihydro-1-benzofuran-5-yl)-1-morpholin-4-ylethanethione
4.2 InChl
InChI=1S/C14H17NO2S/c18-14(15-4-7-16-8-5-15)10-11-1-2-13-12(9-11)3-6-17-13/h1-2,9H,3-8,10H2
4.3 InChlKey
HWKYKWNXAKNZDH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COC2=C1C=C(C=C2)CC(=S)N3CCOCC3
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
