3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-0.7522 -2.3184 -1.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7466 2.7148 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1717 1.4439 -1.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 -2.0878 -0.2494 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6195 -1.5072 0.7999 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7071 -1.2146 0.3265 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8855 0.2230 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3131 0.6972 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0619 -1.7021 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 -0.2306 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6156 -1.7508 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6080 2.0624 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6816 0.2261 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9937 -1.9041 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8235 -0.8291 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9290 2.5048 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9643 1.5881 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8629 0.5108 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6531 1.5737 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7710 -1.2577 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2364 0.8861 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5719 0.3105 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8029 -2.2855 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 -1.9779 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7105 -2.0097 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8092 2.7871 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4984 -0.4781 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3987 -1.0114 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0144 -2.8274 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4159 -2.1233 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8470 -1.2008 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4205 -0.6667 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1504 3.5650 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9925 1.9341 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 0.8979 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3184 0.3656 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2671 3.4049 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 19 1 0 0 0 0
2 37 1 0 0 0 0
3 19 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
4.2 InChl
InChI=1S/C14H18N2O3/c17-13(18)6-3-7-15-14(19)12-8-10-4-1-2-5-11(10)9-16-12/h1-2,4-5,12,16H,3,6-9H2,(H,15,19)(H,17,18)/t12-/m0/s1
4.3 InChlKey
HBHFVMBUMXHEGZ-LBPRGKRZSA-N
4.4 Canonical SMILES
C1[C@H](NCC2=CC=CC=C21)C(=O)NCCCC(=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
