3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-0.5061 1.2393 0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8284 1.8625 -0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0851 -0.1947 -0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9337 2.4108 -0.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7254 0.5656 0.4358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9364 3.0099 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0204 -2.3362 -0.4521 N 0 0 2 0 0 0 0 0 0 0 0 0
0.2944 -0.8820 -0.4442 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6000 -0.2030 0.6056 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7514 -0.5127 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -3.0294 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2347 -2.8567 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6596 -1.4411 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0476 -0.4504 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6917 0.7505 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3014 -2.9411 -1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 0.7819 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9941 -1.0655 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7185 1.8277 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7605 -1.6477 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0445 0.7838 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5265 1.1477 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4235 0.2245 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7550 -0.3939 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1460 -1.6203 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1236 1.2376 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8271 3.3941 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6377 0.3386 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0143 -0.4750 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2979 -0.4300 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 -4.0979 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 -2.6586 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 -3.5087 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6424 -3.1740 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3429 -2.8207 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3394 -2.4965 -2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0675 -4.0115 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 1.5091 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7023 -1.7867 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 -2.5953 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7260 -2.5363 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5338 1.4598 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7881 1.6649 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7827 3.5202 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1937 4.3449 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4384 3.1160 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6301 0.6687 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3443 0.9141 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6847 -0.7275 -0.8811 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 22 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 19 2 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 29 1 0 0 0 0
9 14 1 0 0 0 0
9 30 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 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 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 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 23 1 0 0 0 0
18 39 1 0 0 0 0
20 25 2 0 0 0 0
20 40 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 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 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
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-6-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
4.2 InChl
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1
4.3 InChlKey
SZDGAZFTAUFFQH-MOPGFXCFSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2C1C3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC
4.5 lsomeric SMILES
CN1CCC2=CC(=C(C=C2[C@@H]1[C@@H]3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC
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
