3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-4.5721 1.4816 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7098 -2.0492 0.6358 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0056 0.2227 -0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9967 -0.8756 0.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 1.4010 0.0088 N 0 0 3 0 0 0 0 0 0 0 0 0
0.4901 2.6446 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3367 0.1440 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7377 1.5654 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7171 2.5179 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 0.1300 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 1.2945 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 0.2671 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8362 -0.9662 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 -1.0031 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 -0.9810 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9065 1.3111 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9055 0.2921 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5756 -2.1550 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9964 -0.9502 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6478 0.1910 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6345 -0.8956 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9702 -2.1176 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4244 1.6795 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9930 -3.0140 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7302 0.6691 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6600 -0.8042 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7872 2.8525 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1157 3.4924 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0901 2.2216 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9487 2.0489 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3274 3.4228 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 2.4251 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0901 -1.9836 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1322 -1.8880 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4180 2.2041 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0760 -3.1195 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5317 -3.0473 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1180 1.0817 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4602 1.4560 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3703 2.7355 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5867 -2.5675 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0645 -3.4293 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5709 -3.8246 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4609 1.7013 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7975 0.6321 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5372 0.0162 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4275 -1.6860 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3738 0.1061 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7379 -0.7785 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 12 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 15 2 0 0 0 0
11 16 2 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3,9,10-tetramethoxy-6,8-dihydro-5H-isoquinolino[2,1-b]isoquinoline
4.2 InChl
InChI=1S/C21H23NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-11H,7-8,12H2,1-4H3
4.3 InChlKey
PTPHDVKWAYIFRX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C=C3C4=CC(=C(C=C4CCN3C2)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
