3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
0.0780 -2.7822 2.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1558 2.8900 1.1943 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6857 3.2486 0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4482 -1.2024 -2.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 -1.8415 -1.3690 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6767 2.6047 -0.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3951 2.5105 -1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0521 -2.9384 -0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4544 -2.3047 0.3209 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7748 -1.5244 -1.7923 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3523 -1.9495 0.2659 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9589 -0.5526 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 -0.3675 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0422 -1.5345 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4971 -2.8729 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8916 -1.9754 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2765 0.5592 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 -2.3396 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8222 0.9168 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5689 -1.5323 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8499 1.8315 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1187 2.0113 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4924 -2.7149 1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8327 -1.8906 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0139 -1.5507 2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6473 -0.4629 1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 0.5769 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0040 -0.5229 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 3.1881 2.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4393 4.0343 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4473 1.5821 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5897 0.4825 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8113 1.5349 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 2.5784 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4274 2.3101 -2.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5157 -2.2689 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9995 -1.4945 -1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -1.4512 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7311 -3.0268 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9811 -3.6881 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 -2.7480 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 0.4412 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8170 1.0602 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1307 -3.5247 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 -3.1466 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0178 -1.2222 -2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2026 -1.1226 2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7483 -1.9279 2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 -2.8549 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 0.5643 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6178 -1.3397 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7285 4.0584 2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3901 3.4283 2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0210 2.3452 3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3675 4.2226 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8335 3.5342 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9518 4.9928 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6529 0.4392 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7876 1.7055 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 3.4634 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1377 2.6590 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 2.2254 -2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0047 1.4134 -2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9133 3.1759 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 49 1 0 0 0 0
2 21 1 0 0 0 0
2 29 1 0 0 0 0
3 22 1 0 0 0 0
3 30 1 0 0 0 0
4 20 2 0 0 0 0
5 24 2 0 0 0 0
6 31 1 0 0 0 0
6 34 1 0 0 0 0
7 33 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 41 1 0 0 0 0
9 18 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 20 1 0 0 0 0
10 24 1 0 0 0 0
10 46 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
21 22 2 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 31 1 0 0 0 0
27 50 1 0 0 0 0
28 32 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxypyrimidine-2,4-dione
4.2 InChl
InChI=1S/C25H29N3O7/c1-32-17-6-5-14(11-18(17)33-2)8-10-28-24(30)21(23(29)27-25(28)31)22-16-13-20(35-4)19(34-3)12-15(16)7-9-26-22/h5-6,11-13,22,26,30H,7-10H2,1-4H3,(H,27,29,31)
4.3 InChlKey
DFNCNXIRUQWMTA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCN2C(=C(C(=O)NC2=O)C3C4=CC(=C(C=C4CCN3)OC)OC)O)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
