3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
1.2373 1.9564 0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8929 2.2782 -0.3794 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1511 1.0182 0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3702 -1.9805 0.8586 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 -0.6351 0.3723 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4765 -0.4492 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3344 -1.5598 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8054 -2.9556 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2874 -3.0338 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8315 -0.2837 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0087 0.8417 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 0.0624 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 -1.3628 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 1.0265 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 -0.0748 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2097 -0.9385 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5802 1.3815 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5249 -0.6162 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 1.7037 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8678 0.7048 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3522 2.9164 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2762 0.0463 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2689 -3.6403 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0920 -3.2846 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0019 -2.9875 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0526 -4.0089 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8199 -1.0843 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 0.5746 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3767 -2.1187 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3768 -2.2140 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2807 0.0613 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9630 -1.9695 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8311 2.1678 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7745 2.7436 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2738 -1.4032 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1561 2.7345 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2030 2.3707 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5504 2.9870 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 3.9274 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6875 0.2069 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 34 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 20 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 9 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 22 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-ol
4.2 InChl
InChI=1S/C17H19NO3/c1-21-15-7-4-12-8-9-18-14(16(12)17(15)20)10-11-2-5-13(19)6-3-11/h2-7,14,18-20H,8-10H2,1H3/t14-/m1/s1
4.3 InChlKey
BXWMZVREXWPYKF-CQSZACIVSA-N
4.4 Canonical SMILES
COC1=C(C2=C(CCNC2CC3=CC=C(C=C3)O)C=C1)O
4.5 lsomeric SMILES
COC1=C(C2=C(CCN[C@@H]2CC3=CC=C(C=C3)O)C=C1)O
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
