3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
3.5902 2.9003 0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9716 2.6049 0.3228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7399 0.7540 0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5530 -1.8017 0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9017 1.2247 0.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9913 -0.6585 -2.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3136 -0.1193 1.3027 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2735 -3.1623 -0.1153 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2444 1.3786 -1.4387 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5835 -2.3262 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0141 -0.9404 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6047 -3.2257 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6175 -0.7633 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7149 -1.9470 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0695 0.5195 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8672 0.1725 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9397 1.5905 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2986 1.4222 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4623 -4.3685 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8824 3.5373 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9759 0.9515 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 1.1968 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6667 1.6288 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 0.3062 -1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7020 0.1935 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5154 1.3163 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1023 -1.0346 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7290 1.2112 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3159 -1.1397 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1292 -0.0169 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6611 -1.4046 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5388 -2.3162 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7668 -2.7063 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5056 -2.9233 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9653 -4.2599 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9426 0.0580 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4937 -4.2201 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 -5.1781 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3003 -4.6328 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0362 4.1067 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8922 4.2322 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 0.0675 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3580 1.8248 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7987 1.3190 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8972 2.1789 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9367 2.2245 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2367 2.2814 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4781 -1.9180 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3604 2.0883 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5651 -2.1228 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6320 -1.3029 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9477 -1.7411 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7882 -2.1377 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 14 2 0 0 0 0
5 22 2 0 0 0 0
6 24 2 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)oxy]acetamide
4.2 InChl
InChI=1S/C22H22N2O7/c1-24-8-7-14-9-17-20(31-12-30-17)21(19(14)22(24)27)29-11-18(26)23-10-16(25)13-3-5-15(28-2)6-4-13/h3-6,9H,7-8,10-12H2,1-2H3,(H,23,26)
4.3 InChlKey
OWMGOPSFKLVZCN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C(=C2C1=O)OCC(=O)NCC(=O)C4=CC=C(C=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
