3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.1229 -3.3966 -0.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 -4.0979 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5257 -1.8898 0.8412 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3124 -0.2430 -0.5075 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0326 2.3784 -0.2572 N 0 3 0 0 0 0 0 0 0 0 0 0
0.8395 1.3688 -0.2789 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0019 2.0103 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2758 -0.0838 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5529 0.5984 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1733 1.6576 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5334 -0.4401 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7451 2.3592 -1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5642 3.8226 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 -1.0947 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 1.1495 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 -1.7966 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 -2.4387 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9985 -2.7898 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9034 -0.1467 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4274 1.9790 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1729 -0.6196 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6968 1.5063 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0695 0.2072 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3690 1.5375 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4461 2.0970 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8108 2.7500 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0305 0.3069 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3409 0.6022 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3012 2.7209 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1507 1.2175 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 2.9846 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0174 1.3339 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0557 2.7600 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 4.4918 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7186 4.0160 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2998 3.9706 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5322 -0.8464 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 -2.0710 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2354 -0.7739 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1471 2.9918 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3904 2.1549 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2888 -4.2675 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2612 -4.1500 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7776 -2.3158 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3988 -1.1598 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 42 1 0 0 0 0
2 18 1 0 0 0 0
2 43 1 0 0 0 0
3 21 1 0 0 0 0
3 44 1 0 0 0 0
4 23 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 2 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
M CHG 1 5 1
4. 国际命名与标识
4.1 IUPAC Name
1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol
4.2 InChl
InChI=1S/C18H21NO4/c1-19(2)6-5-12-9-17(22)18(23)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14H,5-7H2,1-2H3,(H3-,20,21,22,23)/p+1
4.3 InChlKey
GVPVDOISXSALCI-UHFFFAOYSA-O
4.4 Canonical SMILES
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)O)O)O)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
