3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-1.5460 -3.6538 -1.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 -4.5623 -0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3539 1.5504 -0.3111 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 2.2522 1.8826 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5823 -3.9705 1.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1339 0.4873 0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6069 -0.8782 -1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1095 -2.2393 -0.1675 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2367 -1.5579 -0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 -2.9088 -0.9178 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1445 -1.9266 -1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 -1.1729 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5877 -0.8331 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7934 -0.4703 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1965 -2.1637 0.7267 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1902 -2.7616 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9838 -0.5622 0.6731 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7785 -0.1382 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 -3.8530 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 0.5690 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1708 0.7381 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 -3.2451 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1901 0.8939 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4115 1.2461 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8707 1.3724 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3002 -0.3484 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 2.6896 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8543 3.8839 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 2.7125 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0918 1.1271 -1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3529 3.5680 1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1765 5.1015 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0650 3.9298 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7817 5.1243 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7250 -3.5328 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0177 -2.4545 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6421 -1.4418 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 -1.6029 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2688 -0.3949 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7495 -1.4465 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2386 -0.9161 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8654 -2.2879 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3399 -0.4522 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 0.8523 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 0.6041 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7444 1.4672 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3088 -4.0080 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9566 -3.7641 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4448 -2.8452 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2783 0.6801 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8012 1.5293 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2749 -5.1838 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9410 3.8786 -0.4763 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1739 1.7898 -0.6292 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9847 0.6112 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9873 1.7549 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5304 1.2929 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4359 0.0921 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5986 3.8252 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 3.6476 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8592 4.2734 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7345 6.0315 -0.3646 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0204 3.9479 -0.5164 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2537 6.0721 -0.3810 H 1 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 19 1 0 0 0 0
2 52 1 0 0 0 0
3 23 1 0 0 0 0
3 30 1 0 0 0 0
4 24 1 0 0 0 0
4 31 1 0 0 0 0
5 19 2 0 0 0 0
6 26 1 0 0 0 0
6 55 1 0 0 0 0
7 26 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 20 2 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
15 40 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
17 41 1 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 32 1 0 0 0 0
28 53 1 0 0 0 0
29 33 2 0 0 0 0
29 54 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 34 2 0 0 0 0
32 62 1 0 0 0 0
33 34 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
M ISO 5 53 2 54 2 62 2 63 2 64 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]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C25H30N2O7/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32)/t15-,19-,20-/m0/s1/i4D,5D,6D,7D,8D
4.3 InChlKey
CMPAGYDKASJORH-XKCVKMNPSA-N
4.4 Canonical SMILES
CC(C(=O)N1CC2=CC(=C(C=C2CC1C(=O)O)OC)OC)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(=C(C=C3C[C@H]2C(=O)O)OC)OC)[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
