3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 1 0 0 0 0 0999 V2000
-3.4848 1.1420 0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5374 1.3592 1.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0351 2.0436 -0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0560 -0.4927 0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3067 -1.0241 -0.6216 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 0.2364 -0.4983 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0450 0.0427 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4806 -1.2343 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4224 -2.4377 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8692 -2.0435 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8372 1.0490 -1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8382 1.1365 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 0.9707 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 -1.4020 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2086 0.9616 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7204 -0.3076 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -2.9737 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0871 -3.1188 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5125 -2.9249 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9887 -1.6859 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1943 -1.3946 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5110 2.0915 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3293 0.6181 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9091 1.0852 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4535 2.1370 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 -2.3926 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8994 1.6174 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5067 2.8396 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4983 0.3709 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 27 1 0 0 0 0
2 13 2 0 0 0 0
3 15 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
4.2 InChl
InChI=1S/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)/t11-/m1/s1
4.3 InChlKey
XHGLVMDBZZZXDP-LLVKDONJSA-N
4.4 Canonical SMILES
C[C@@]1(C2=CC(=C(C=C2CCN1)O)O)C(=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
