3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-2.2827 -2.4159 0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0925 -0.2811 -0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8302 2.1119 0.4209 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5368 -1.2647 0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 1.0829 -0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2546 -1.2815 0.1765 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5290 -2.5077 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7627 -2.5434 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4244 -0.0667 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5765 -1.3012 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9169 -0.0854 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6574 -1.3738 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2598 1.0787 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4161 -0.1126 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7201 1.0831 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9757 -1.3541 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 1.0504 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7344 -0.2111 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1001 0.9874 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8159 -0.1213 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4347 2.2740 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5192 1.0700 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 2.2657 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4054 -1.3064 1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2184 2.3499 1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6921 -0.0213 -1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5433 0.8940 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0910 -3.3878 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 -2.5486 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4763 -2.5837 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3462 -3.4422 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 2.0342 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4729 -2.2932 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 2.0042 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 3.2175 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3731 3.1971 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1071 -0.6035 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3638 -2.3170 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4358 -1.1153 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 3.2774 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8460 1.5333 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3363 2.4653 2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4561 0.9929 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3533 -0.7524 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7763 -0.1103 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2920 1.7037 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6220 0.9083 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2742 -0.0722 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 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 14 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 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
4. 国际命名与标识
4.1 IUPAC Name
2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
4.2 InChl
InChI=1S/C21H21NO5/c1-24-16-6-5-13-9-15-14-11-18(26-3)17(25-2)10-12(14)7-8-22(15)21(23)19(13)20(16)27-4/h5-6,9-11H,7-8H2,1-4H3
4.3 InChlKey
MZIUUCTTWZPXOV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C=C3C4=CC(=C(C=C4CCN3C2=O)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
