3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
0.6977 0.9226 1.5202 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5553 -1.3466 -0.6465 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8920 2.3804 0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6939 0.3149 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8206 1.5249 -1.0061 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 -1.2936 1.0576 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0637 2.7685 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2853 1.6472 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5474 3.5120 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7695 2.3840 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0567 3.7204 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4028 -1.0356 0.2792 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2563 0.4793 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0387 -0.7703 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 -2.1948 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8562 -2.4455 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9118 0.6984 -3.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4767 -1.8010 -1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7982 -3.6523 1.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5515 -1.2288 2.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3499 -0.3323 -3.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1326 -1.5820 -3.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4518 -0.2768 1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7425 -0.8283 2.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0634 -0.3478 1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7128 -1.0711 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6377 0.8209 2.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9365 -0.6260 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8613 1.2662 1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5108 0.5427 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7875 1.0253 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8448 -1.5206 -1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8399 -1.6541 -3.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1819 3.4073 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9936 2.5551 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7586 0.6579 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6011 2.1840 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0394 4.4802 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 2.9454 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5871 1.7632 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8515 2.5443 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3801 4.1999 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3274 4.3929 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8604 -0.1421 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9641 -3.1276 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 -2.0011 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9814 -2.6876 2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 1.6638 -3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 -2.2543 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2884 -2.7794 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3062 -4.5452 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 -3.8728 2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7046 -3.4714 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8548 -0.3963 2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 -1.4699 3.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3789 -0.8850 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0823 -0.1622 -4.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 -2.3836 -3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7355 -1.9249 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6329 -0.5222 3.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2648 -1.9849 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 1.3925 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2887 2.1736 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2351 -2.4281 -1.8027 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1859 -0.6659 -2.0683 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3278 -1.8014 -3.9587 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4667 -0.7589 -3.0729 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5123 -2.5005 -2.8289 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7548 2.6965 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 28 1 0 0 0 0
2 32 1 0 0 0 0
3 31 1 0 0 0 0
3 69 1 0 0 0 0
4 31 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
6 49 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 22 2 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
24 60 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 61 1 0 0 0 0
27 29 2 0 0 0 0
27 62 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
M ISO 5 64 2 65 2 66 2 67 2 68 2
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)benzoic acid
4.2 InChl
InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1/i1D3,4D2
4.3 InChlKey
FAEKWTJYAYMJKF-NTSVIFQKSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])OC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)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
