3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
2.4602 3.0353 -0.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1548 2.7853 0.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2744 0.2908 1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4244 -2.1761 1.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6342 2.4813 -0.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7939 -1.9174 -0.5955 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0676 -0.8730 1.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7037 -3.2007 -0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0167 0.4738 -1.8470 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8309 -0.6184 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3435 -1.8233 -1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8328 -0.7592 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 0.6545 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 -3.0531 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8327 1.7376 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3257 0.3616 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3961 -2.1020 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 1.5947 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2992 0.8688 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1538 -4.5555 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3002 3.6933 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8772 1.3205 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8219 0.1198 3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1719 0.6566 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4331 0.7756 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1229 1.3325 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1575 -0.8361 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9261 -0.3516 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8848 -0.2396 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1762 1.3849 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4208 0.8741 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0034 -1.9351 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3187 -1.7325 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 -1.9641 -2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6550 -2.9880 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1844 -3.9476 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5439 0.2980 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2596 1.9177 -2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4395 -5.0277 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1966 -5.1162 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1437 -4.5596 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 4.4270 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 4.2212 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3281 -0.4645 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6961 -0.0366 3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2970 1.0183 3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1645 -0.7513 3.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2865 -0.3785 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 2.3622 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4006 -0.8454 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7923 2.2619 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9969 1.3407 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0677 -2.8958 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8618 -1.8443 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 17 2 0 0 0 0
5 22 2 0 0 0 0
6 27 1 0 0 0 0
6 32 1 0 0 0 0
7 29 1 0 0 0 0
7 32 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 19 1 0 0 0 0
9 22 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 13 2 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 3 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 28 2 0 0 0 0
25 30 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzodioxol-5-yl)-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]prop-2-enamide
4.2 InChl
InChI=1S/C23H22N2O7/c1-25-8-7-14-15(20-22(32-12-31-20)21(28-2)19(14)23(25)27)10-24-18(26)6-4-13-3-5-16-17(9-13)30-11-29-16/h3-6,9H,7-8,10-12H2,1-2H3,(H,24,26)
4.3 InChlKey
PIDABUVBJZXLSY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=C(C3=C(C(=C2C1=O)OC)OCO3)CNC(=O)C=CC4=CC5=C(C=C4)OCO5
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
