3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
2.1282 1.0382 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1230 0.2644 1.8337 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0052 0.0957 -0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7263 -0.3224 2.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6750 2.4013 2.8039 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9985 -0.8519 -2.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5875 -1.6896 -0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 2.4625 -0.7750 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.3275 -3.3093 1.2426 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7267 3.0787 -1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9509 2.3908 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8654 2.1711 -2.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 1.7534 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7404 1.6892 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1656 3.2101 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1448 2.3782 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1003 1.2798 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9902 1.1196 -1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8588 -1.2500 0.1304 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9964 0.1615 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3473 0.7233 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7908 0.6411 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 -1.7973 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2484 -1.3462 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9665 2.8853 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 0.5510 1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9048 1.9817 1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4677 -1.7096 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 -2.3881 1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8173 -2.2145 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7465 -1.3192 -1.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1071 -2.8158 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0877 -2.8900 1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8431 -2.1395 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5949 0.3859 3.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3840 0.0496 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1015 -2.6473 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 -3.2172 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3788 -0.8044 -3.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0363 3.2162 -2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1157 4.0707 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1529 3.3926 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4737 1.7981 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4449 1.2910 -2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4698 2.7192 -3.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9280 4.1441 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 3.5048 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7047 1.3754 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2787 1.0775 -2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5509 -1.9035 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 -0.5371 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 -2.2985 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9727 3.9361 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6546 -1.2347 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9555 -2.4656 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 -3.3477 2.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2499 0.1917 2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6678 -1.6831 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3415 -0.0297 3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4532 1.4344 3.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6835 -0.2087 3.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7102 -0.5874 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4832 1.0539 -2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3754 -0.4133 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 -2.5963 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2532 -3.6289 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4409 -0.4149 -4.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8113 -1.8093 -3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9292 -0.1333 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 35 1 0 0 0 0
3 22 1 0 0 0 0
3 36 1 0 0 0 0
4 26 1 0 0 0 0
4 57 1 0 0 0 0
5 27 2 0 0 0 0
6 31 1 0 0 0 0
6 39 1 0 0 0 0
7 31 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 32 1 0 0 0 0
9 38 2 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 25 2 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 50 1 0 0 0 0
20 26 2 0 0 0 0
21 22 2 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
24 31 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 33 2 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
30 34 1 0 0 0 0
32 33 1 0 0 0 0
33 56 1 0 0 0 0
34 37 2 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 38 1 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
4.2 InChl
InChI=1S/C30H30N2O7/c1-36-26-12-18-8-10-32(16-21(18)13-27(26)37-2)17-22-14-25(33)29(35)30(39-22)23(15-28(34)38-3)19-6-7-24-20(11-19)5-4-9-31-24/h4-7,9,11-14,23,35H,8,10,15-17H2,1-3H3
4.3 InChlKey
CTSILXSBDIMRTB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2CN(CCC2=C1)CC3=CC(=O)C(=C(O3)C(CC(=O)OC)C4=CC5=C(C=C4)N=CC=C5)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
