3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-0.2160 1.9139 1.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3476 3.3526 0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0048 1.7704 1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5144 -2.8759 -0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9324 -2.8241 2.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0262 0.6196 0.4953 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1178 -0.1907 2.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6810 1.7469 -0.1717 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2451 1.3745 -1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7491 -0.6619 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0158 0.0830 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7635 -0.8849 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3309 -0.2943 2.0493 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8444 0.8527 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6916 -0.7207 0.8289 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7328 2.2619 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0991 -0.1393 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 -0.1775 -2.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4793 -2.0915 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8957 -0.2033 3.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8097 -0.6048 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6606 -1.3811 -2.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4233 -2.3373 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 -2.2312 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1618 0.0248 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2642 1.2142 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3091 -0.5821 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5141 1.7966 -1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5590 0.0000 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6614 1.1894 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9567 2.5610 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 2.1817 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4113 1.2446 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 -1.4768 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2348 -0.7376 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 -1.2756 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 -0.4605 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5184 -0.6628 2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7309 -0.3991 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0335 0.9573 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1478 0.5587 -3.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3004 -2.8492 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5209 -1.0168 4.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9888 -0.2621 3.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6282 0.7452 3.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 -0.3975 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9348 -1.6946 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3914 -1.5727 -3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9701 -3.2756 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0404 3.7029 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3772 1.6976 -1.9966 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2418 -1.5076 0.2018 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5362 -3.8506 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5939 2.7229 -2.3685 H 1 0 0 0 0 0 0 0 0 0 0 0
8.4524 -0.4722 -0.1769 H 1 0 0 0 0 0 0 0 0 0 0 0
8.6346 1.6429 -1.4607 H 1 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 1 0 0 0 0
2 50 1 0 0 0 0
3 16 2 0 0 0 0
4 24 1 0 0 0 0
4 53 1 0 0 0 0
5 24 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 18 2 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 37 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
M ISO 5 51 2 52 2 54 2 55 2 56 2
4. 国际命名与标识
4.1 IUPAC Name
(3S)-2-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1/i2D,3D,4D,7D,8D
4.3 InChlKey
FLSLEGPOVLMJMN-KKQRNKNXSA-N
4.4 Canonical SMILES
CC(C(=O)N1CC2=CC=CC=C2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC[C@@H](C(=O)O)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O)[2H])[2H]
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
