3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-3.6245 -0.7312 -1.2633 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.3835 -0.0314 -0.2215 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3287 -1.9367 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5716 -1.5271 1.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 -2.3652 -1.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0790 -0.4856 -0.4641 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4254 -0.8921 -0.8686 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2231 0.2541 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0478 0.7302 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1155 1.5374 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0260 1.7655 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0886 -1.4793 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9965 -1.3418 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0857 2.5359 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 2.9820 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9879 3.7421 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9164 3.9644 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3156 -1.0053 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6882 -0.8673 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0762 -2.5255 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0665 -0.5321 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6947 -0.4266 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4196 -2.9799 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5281 1.6152 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3519 -1.7055 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2773 -0.0235 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8297 0.4563 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0130 1.1989 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0488 0.4228 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9249 2.3771 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1069 3.1698 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7465 4.5078 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8385 4.9029 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 -1.0079 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5262 -3.3843 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2226 -1.7846 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5609 -0.3823 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2891 -3.7079 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9737 -2.1344 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0190 -3.4355 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3349 1.5550 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8184 2.3084 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5416 1.9943 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(5-methylsulfanylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
4.2 InChl
InChI=1S/C18H19NO3S2/c1-3-22-18(21)14-10-12-6-4-5-7-13(12)11-19(14)17(20)15-8-9-16(23-2)24-15/h4-9,14H,3,10-11H2,1-2H3
4.3 InChlKey
UIEBLUZPSFAFOC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1CC2=CC=CC=C2CN1C(=O)C3=CC=C(S3)SC
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
