3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-0.4736 -0.2247 1.9396 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 -3.5784 -0.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 -3.8431 0.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4220 1.3399 0.9009 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0283 -0.9990 -0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0450 0.1492 0.1398 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1384 -0.9192 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5154 -0.3620 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6025 1.9765 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7449 1.0230 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 -0.3613 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 -1.6008 0.1500 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5849 -1.2287 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 1.5220 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4378 -0.9790 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8673 -0.7221 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0919 0.6517 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5568 0.5134 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2665 -3.1068 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3712 1.0037 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8497 1.3656 -1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4813 2.3825 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9598 2.7444 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 3.2530 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 0.4309 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9240 -1.7151 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 -1.3822 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9312 2.7752 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3203 2.4485 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6404 1.0748 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 -1.4477 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 -1.0999 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4232 -2.3028 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2234 2.5921 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2937 -1.1926 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3929 -1.4564 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6913 -1.3991 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0902 1.0457 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9226 0.3335 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2134 0.9814 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1159 2.7785 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4102 3.4220 -1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8608 4.3265 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1473 -4.5512 -0.7374 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 44 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 30 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 2 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-phenyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid
4.2 InChl
InChI=1S/C19H20N2O3/c22-18(16-11-14-8-4-5-9-15(14)12-20-16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,16-17,20H,10-12H2,(H,21,22)(H,23,24)/t16-,17-/m0/s1
4.3 InChlKey
ZVDCWXUXYVTYRV-IRXDYDNUSA-N
4.4 Canonical SMILES
C1[C@H](NCC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)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
