3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.5569 3.1200 -1.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7403 1.5315 -1.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4768 -2.0580 1.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6428 -1.5363 -0.6548 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1577 0.6967 2.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2796 2.0016 -0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2133 1.9129 1.8340 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 0.8986 0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2369 2.6781 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8526 1.0913 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 1.6624 -1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3755 2.2505 0.7113 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1300 0.4103 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7342 0.6886 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9640 1.7437 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0705 2.3570 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1066 1.5296 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7314 -0.5158 1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 0.0178 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 1.1122 1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1541 0.1135 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9084 -1.1678 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4952 -0.9032 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7833 -1.3411 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9538 -1.8298 -1.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2684 -2.2038 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6095 -3.1814 -1.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9241 -3.5553 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8122 -2.2716 3.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1784 -1.2082 -1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0946 -4.0440 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 3.3237 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 3.3250 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1214 0.3221 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 1.6974 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8635 2.1971 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4786 1.0959 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4476 3.3334 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9420 0.6525 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5777 2.0145 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0544 2.2490 2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2272 -0.6843 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3171 0.2605 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1979 0.5086 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1531 0.2345 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5692 -1.1689 -2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9170 -1.8377 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9637 -3.5619 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3020 -4.2272 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4007 -3.0084 3.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8162 -2.7044 2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7889 -1.3604 3.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0889 -1.8025 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4764 -0.1556 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4962 -1.4932 -2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 -5.0963 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 22 1 0 0 0 0
3 29 1 0 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 20 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
7 41 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 19 2 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 31 2 0 0 0 0
27 48 1 0 0 0 0
28 31 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-3-benzyl-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
4.2 InChl
InChI=1S/C23H25N3O5/c1-30-19-10-16-8-9-25(14-17(16)11-20(19)31-2)21(27)12-18-22(28)26(23(29)24-18)13-15-6-4-3-5-7-15/h3-7,10-11,18H,8-9,12-14H2,1-2H3,(H,24,29)/t18-/m0/s1
4.3 InChlKey
HAQKCMYGTGJKPX-SFHVURJKSA-N
4.4 Canonical SMILES
COC1=C(C=C2CN(CCC2=C1)C(=O)C[C@H]3C(=O)N(C(=O)N3)CC4=CC=CC=C4)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
