3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
5.0122 -1.6137 0.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1268 2.2332 0.7116 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5132 0.0007 -0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5217 0.6387 -0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7666 -1.4382 -0.0920 N 0 0 2 0 0 0 0 0 0 0 0 0
0.1486 -0.2166 0.4795 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8618 1.0014 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0015 -2.6392 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3650 -0.1503 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1613 -1.5703 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 -2.5777 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0835 -1.2896 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 0.8961 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9897 -0.3430 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 1.0217 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4742 -1.2215 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3889 -0.4237 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1516 2.0299 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4665 1.0768 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1621 -0.0418 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1612 0.7124 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5431 1.9375 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2904 3.1683 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1479 -1.1909 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 -0.2079 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5824 1.9157 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5423 1.1212 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5159 -3.5403 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1104 -2.7354 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5916 -2.4224 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2044 -1.7792 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 -3.4293 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 -2.6675 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5626 1.9040 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9611 -2.1289 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6809 2.9915 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1326 2.8301 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4040 -2.2404 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8867 1.5216 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8391 4.0325 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8657 2.7242 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3158 3.5068 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2186 -0.9751 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0417 -2.0094 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8056 -1.4691 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 38 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 17 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 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(13aS)-2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-9,10-diol
4.2 InChl
InChI=1S/C19H21NO4/c1-23-17-8-12-5-6-20-10-14-11(3-4-16(21)19(14)22)7-15(20)13(12)9-18(17)24-2/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
4.3 InChlKey
SUHDGQSJNMIRRN-HNNXBMFYSA-N
4.4 Canonical SMILES
COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)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
