3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-0.4405 2.6871 0.8241 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2626 0.5880 0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9384 1.3696 1.8791 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6502 0.2479 -0.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 1.2935 2.0031 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 1.7651 -0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0246 2.4657 1.8279 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7165 2.7864 0.5635 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1421 1.6103 -0.5294 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2469 2.6214 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 -0.5939 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7158 -0.1546 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7619 4.0743 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 2.2868 -2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1878 -1.5922 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5063 1.8493 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5205 -0.7866 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 -1.9449 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7789 -3.4026 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 -1.3731 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4609 -0.3795 -2.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1768 -1.1453 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1952 -1.5523 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8095 -0.5587 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9125 -3.7675 1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 -1.3309 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3107 -0.3541 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1883 -2.5244 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6580 -0.5707 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5356 -2.7409 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7150 0.8911 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2705 -1.7642 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3351 1.7344 -1.2632 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0407 2.5968 -0.1490 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0924 -0.1102 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4353 -1.5784 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9302 4.2120 -1.5998 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5669 4.7562 -1.1955 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4274 4.3802 0.0953 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1677 2.2628 -3.0515 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6587 3.0411 -2.5043 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4233 1.3222 -2.2212 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5065 -1.7294 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3477 -2.2633 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2040 -1.2834 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0615 -1.7682 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9265 -4.0648 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1002 -3.5770 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9054 -1.6981 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 0.0795 -3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 -2.0108 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5617 -0.2355 -2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 2.8318 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7929 -3.1436 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6105 -3.6363 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2018 -4.8136 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6323 -3.2982 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2503 0.1789 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0126 -3.6700 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3197 -1.9327 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7965 3.0744 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 53 1 0 0 0 0
2 12 2 0 0 0 0
3 16 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 31 2 0 0 0 0
6 8 2 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 61 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
21 24 2 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 32 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
32 60 1 0 0 0 0
M ISO 8 33 2 34 2 37 2 38 2 39 2 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2,3,4,4,4-pentadeuterio-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(trideuteriomethyl)butanoic acid
4.2 InChl
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1/i2D3,3D3,16D,22D
4.3 InChlKey
ACWBQPMHZXGDFX-KFWZLTATSA-N
4.4 Canonical SMILES
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
4.5 lsomeric SMILES
[2H][C@@](C(=O)O)(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(=O)CCCC
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
