3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
3.2842 2.2191 0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 0.4793 -0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5282 1.7952 0.7398 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9298 -2.2420 0.6204 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.4216 -0.1205 -0.6858 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3774 1.1998 -0.1497 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 -0.8054 0.3579 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8165 -0.5161 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 -3.0795 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6766 -1.5374 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1818 -2.9548 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3160 0.7853 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0242 -1.2547 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6435 1.0253 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5447 -2.6614 1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 0.0339 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7159 0.3119 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6127 1.8662 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4139 0.9696 -1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3946 0.1135 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9144 2.4203 1.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7161 1.3849 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6977 0.5674 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8574 -0.2825 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7893 -2.8001 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6158 -4.1307 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5045 -3.3613 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6515 -3.5593 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 -2.0293 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0191 -0.0520 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1138 -2.1004 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5204 -2.5220 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7885 -3.7183 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3164 2.0772 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8758 2.4882 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9441 1.1521 -2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9517 -0.3895 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 2.8015 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5756 3.2676 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 1.7129 2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2796 1.8943 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2479 0.4274 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 22 2 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-4-methoxy-6-methyl-N-pyridin-4-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
4.2 InChl
InChI=1S/C17H19N3O3/c1-20-8-5-11-9-13-15(23-10-22-13)16(21-2)14(11)17(20)19-12-3-6-18-7-4-12/h3-4,6-7,9,17H,5,8,10H2,1-2H3,(H,18,19)/t17-/m0/s1
4.3 InChlKey
HUQDBZGOUSLPHP-KRWDZBQOSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C(=C2[C@H]1NC4=CC=NC=C4)OC)OCO3
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
