3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-1.0536 -1.9895 -0.2549 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.0191 1.2092 -0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9417 0.6789 -0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6977 -0.3046 0.3646 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 -1.5869 -0.3724 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 0.2580 0.0929 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0434 -0.8900 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6661 0.7508 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6999 -1.3336 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0684 0.2037 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7231 1.8060 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3048 -0.7215 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 -1.0036 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 -0.5953 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 0.5462 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9322 -0.5987 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4681 1.7655 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 0.6234 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8648 1.7857 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6615 -0.4995 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0197 -0.1043 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2966 -1.3883 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0884 -1.6367 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7134 1.2856 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8519 0.3284 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8985 -1.8112 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7583 -2.1144 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0773 -0.2212 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9048 0.6649 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5138 2.3220 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7424 2.5615 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 0.0360 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0982 -0.2693 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7817 -2.5596 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 -1.5162 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9199 2.6740 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3924 2.7243 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7850 -1.1276 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1513 -1.0705 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9134 0.5355 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5775 0.4723 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6050 -0.9871 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 34 1 0 0 0 0
6 13 2 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]morpholine
4.2 InChl
InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)
4.3 InChlKey
WWNUCVSRRUDYPP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC2=C(C=C1)N=C(N2)SCCN3CCOCC3
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
