3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
2.2430 -2.4820 -0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4940 -1.4222 -0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8275 1.8230 -0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0701 -0.3570 0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9569 0.8696 -0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2610 -1.2732 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3943 -0.0323 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5416 -2.5058 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7030 -2.3901 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8945 -0.0807 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5429 -1.2240 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 1.1142 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 1.0683 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6513 -1.4086 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4416 -0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6927 0.9102 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 -1.2988 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2696 2.4527 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8359 -0.2370 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5946 2.2273 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0879 0.8260 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7119 -0.2676 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6037 0.9231 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9826 2.1558 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 -1.8811 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1991 2.9095 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7069 -1.0081 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7323 0.7502 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0853 -3.3572 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 -2.6948 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3450 -2.2201 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2827 -3.3198 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2395 1.7623 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4276 -2.1766 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 2.3756 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3034 3.1288 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3197 2.9224 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1595 3.2186 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5681 3.0714 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9561 -2.9371 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4839 -1.3213 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 -1.7813 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8146 2.5564 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7847 3.6189 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3092 3.4211 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4882 -0.4868 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7870 -0.9859 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3844 -2.0520 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7881 0.7087 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4767 -0.1690 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5761 1.6190 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
23 24 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
4.2 InChl
InChI=1S/C22H23NO5/c1-12-14-6-7-16(25-2)21(28-5)19(14)22(24)23-9-8-13-10-17(26-3)18(27-4)11-15(13)20(12)23/h6-7,10-11H,8-9H2,1-5H3
4.3 InChlKey
YCRTZNIBHAKZMT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C3=CC(=C(C=C3CCN2C(=O)C4=C1C=CC(=C4OC)OC)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
