3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-3.4752 -1.8664 1.6727 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8519 -2.1865 -1.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 -3.2205 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 -2.2547 -1.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3373 2.6666 -0.1447 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3469 1.8669 0.9071 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2877 0.7837 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5190 2.9002 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 1.5697 -1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5259 0.6445 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7335 1.2202 1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8056 3.9578 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9761 -0.0624 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6037 0.2944 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 -0.3677 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8327 -1.0572 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0245 -1.2159 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2550 -1.0469 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7534 0.7838 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 -1.9082 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5631 -0.0777 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2187 -1.4236 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9715 2.5342 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 3.5201 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 3.4348 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 1.0882 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5154 1.7613 -2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2886 0.6718 2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3562 1.9798 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5135 3.8357 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0235 4.5841 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3449 4.5088 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8476 0.0598 2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 -0.4858 -2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 -1.4501 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0441 1.8257 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4608 0.3125 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2198 -1.6130 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2176 -2.6762 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3880 -3.6675 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7682 -1.7456 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 38 1 0 0 0 0
2 17 1 0 0 0 0
2 39 1 0 0 0 0
3 20 1 0 0 0 0
3 40 1 0 0 0 0
4 22 1 0 0 0 0
4 41 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
4.2 InChl
InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/t13-/m1/s1
4.3 InChlKey
VHRSWCTVFBWHKE-CYBMUJFWSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)O)O)O)O
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
