3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-0.3720 -1.3322 0.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7376 -1.7976 -0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9210 0.2977 -0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8768 -3.0453 -0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8733 -0.8624 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9796 -2.6246 -0.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2371 2.2427 -0.4847 N 0 0 1 0 0 0 0 0 0 0 0 0
0.4622 0.7804 -0.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4107 0.1085 0.5545 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9142 0.3590 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9983 2.8890 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 2.6673 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8743 1.2453 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8556 0.4073 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5486 -0.7665 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4846 2.8659 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3051 -0.9425 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2032 0.8220 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6124 -1.8750 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5255 1.6259 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9089 -0.7509 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6276 -1.3561 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 -0.4744 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5772 0.4482 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9184 1.6485 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0145 -1.1280 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2340 -1.4519 1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 0.4043 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0591 0.3030 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6422 2.5104 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7844 3.9649 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 2.9498 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9314 3.3216 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 3.9428 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2018 2.4592 -2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 2.7183 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5811 -1.6320 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9513 1.5111 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0069 2.5522 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4655 2.5821 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6632 -1.5511 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4699 -1.3133 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1940 -3.0928 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6559 -2.3644 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0764 -0.7424 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2954 -1.7120 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 19 2 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 22 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 17 2 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 2 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
20 25 2 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
22 23 2 0 0 0 0
24 25 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one
4.2 InChl
InChI=1S/C20H19NO6/c1-21-6-5-10-7-15(24-2)13(22)8-12(10)17(21)18-11-3-4-14-19(26-9-25-14)16(11)20(23)27-18/h3-4,7-8,17-18,22H,5-6,9H2,1-2H3
4.3 InChlKey
IORPHWDBRHOADK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2C1C3C4=C(C5=C(C=C4)OCO5)C(=O)O3)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
