3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-1.9563 -3.1204 0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 -2.6580 -1.4241 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5968 -0.0641 -1.9750 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2622 2.4246 -1.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1299 -2.6768 0.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5460 0.5252 -0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3136 3.1092 0.5602 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5814 -0.7434 1.6765 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2259 0.5063 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 1.6351 1.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1818 0.7750 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7634 -0.8032 1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7283 2.7028 1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2842 -1.8006 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6886 -0.2593 -0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6406 2.1708 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2202 -1.5363 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7490 -1.1449 2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7526 4.4908 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7943 -3.6581 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4216 -1.5560 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9775 -0.1495 -1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7720 -1.0073 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9676 0.3728 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8445 -1.8723 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3082 0.0228 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2358 0.8879 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1126 -1.3573 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6809 1.3472 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6660 0.6998 -2.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1314 2.7373 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3324 1.3267 2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 2.0518 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5468 2.3333 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 3.5771 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9885 -0.6862 3.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7367 -2.2234 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 4.6775 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1605 4.6950 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8991 5.1510 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1562 -4.1438 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 -4.4109 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 0.1488 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5725 0.1556 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2112 0.5141 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2370 -1.1811 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1550 1.0808 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7133 -2.9504 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3704 1.9651 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9447 -2.0357 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7247 1.4439 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3161 -0.2960 -2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7975 1.3030 -3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6434 0.5623 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2493 3.3969 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4090 3.1908 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0857 2.6911 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 16 2 0 0 0 0
5 21 2 0 0 0 0
6 26 1 0 0 0 0
6 29 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
15 17 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
25 28 2 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]-4-propan-2-yloxybenzamide
4.2 InChl
InChI=1S/C23H26N2O6/c1-13(2)31-15-7-5-14(6-8-15)22(26)24-11-17-16-9-10-25(3)23(27)18(16)20(28-4)21-19(17)29-12-30-21/h5-8,13H,9-12H2,1-4H3,(H,24,26)
4.3 InChlKey
WYDPDXPBNULWCK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC1=CC=C(C=C1)C(=O)NCC2=C3CCN(C(=O)C3=C(C4=C2OCO4)OC)C
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
