3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
3.3818 -2.7155 0.0756 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2095 2.1843 -0.7970 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8415 -0.3831 -2.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8182 -0.1993 -0.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 4.6211 0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 -0.6068 0.9271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5052 2.6723 1.2523 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6267 -0.0891 -0.3629 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 -1.5417 0.4715 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 1.9003 -0.0054 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0102 1.3383 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2705 2.1525 2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7549 2.1226 2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0145 1.4236 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4299 0.8242 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3104 0.7260 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2922 0.9089 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2992 3.8025 1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7035 0.9601 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0349 -0.4947 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5812 0.2067 -1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5713 0.2981 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 -1.4130 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8967 4.0014 2.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9760 0.1883 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3827 -2.8249 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9075 0.5976 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3122 0.0386 -2.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 -3.6558 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 -3.2012 2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6038 -1.7861 -3.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7723 0.6870 -1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2143 0.8652 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6190 0.3062 -2.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 -4.8983 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0397 -4.4436 2.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5701 0.7195 -1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6123 -5.2922 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 2.6030 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1516 2.7765 3.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8865 1.1616 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1390 3.1472 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2947 1.6219 2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5470 0.6576 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0738 0.9873 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2056 4.5710 3.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8294 4.5661 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1378 3.0442 3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5310 2.8708 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6383 0.7146 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5773 -0.2818 -2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 -3.3553 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9044 -2.5455 2.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2366 -2.3338 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5491 -2.0106 -2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8532 -2.1061 -4.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7118 0.1426 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9509 1.5435 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4303 1.0312 -2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9547 1.1872 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8960 0.1929 -3.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1304 -5.5586 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0157 -4.7502 3.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5875 0.9279 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 -6.2594 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 19 1 0 0 0 0
2 49 1 0 0 0 0
3 21 1 0 0 0 0
3 31 1 0 0 0 0
4 22 1 0 0 0 0
4 32 1 0 0 0 0
5 18 2 0 0 0 0
6 20 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 23 1 0 0 0 0
8 25 1 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 2 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
18 24 1 0 0 0 0
21 22 2 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 33 1 0 0 0 0
27 50 1 0 0 0 0
28 34 2 0 0 0 0
28 51 1 0 0 0 0
29 35 1 0 0 0 0
29 52 1 0 0 0 0
30 36 2 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 37 2 0 0 0 0
33 60 1 0 0 0 0
34 37 1 0 0 0 0
34 61 1 0 0 0 0
35 38 2 0 0 0 0
35 62 1 0 0 0 0
36 38 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
4.2 InChl
InChI=1S/C29H27N3O5S/c1-18(33)30-15-14-19-16-23(36-2)24(37-3)17-22(19)26(30)25-27(34)31(20-10-6-4-7-11-20)29(38)32(28(25)35)21-12-8-5-9-13-21/h4-13,16-17,26,34H,14-15H2,1-3H3/t26-/m1/s1
4.3 InChlKey
PMLKTFBDNKRBHD-AREMUKBSSA-N
4.4 Canonical SMILES
CC(=O)N1CCC2=CC(=C(C=C2[C@@H]1C3=C(N(C(=S)N(C3=O)C4=CC=CC=C4)C5=CC=CC=C5)O)OC)OC
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
