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
-4.2636 0.5876 0.9966 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 2.6870 0.8251 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9396 1.3689 1.8792 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6505 0.2480 -0.6347 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6499 1.2924 2.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1632 1.7649 -0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 2.4648 1.8289 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7164 2.7859 0.5646 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1426 1.6104 -0.5294 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2474 2.6214 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9717 -0.5936 -1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7163 -0.1548 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 2.2873 -2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7622 4.0744 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1870 -1.5931 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5073 1.8491 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 -0.7858 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3530 -1.9459 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7772 -3.4041 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1528 -1.3720 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4612 -0.3786 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1773 -1.1438 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 -1.5511 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 -0.5575 -1.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9111 -3.7689 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 -1.3306 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3106 -0.3542 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1885 -2.5237 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6578 -0.5710 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5358 -2.7403 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7149 0.8905 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2705 -1.7640 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 1.7348 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0414 2.5966 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 -0.1099 -2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 -1.5782 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1674 2.2636 -3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6586 3.0416 -2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4233 1.3226 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9303 4.2124 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5672 4.7564 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4281 4.3800 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5050 -1.7313 -1.0362 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3464 -2.2632 0.2134 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2040 -1.2853 0.7206 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0619 -1.7680 1.9714 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9243 -4.0655 0.9501 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0976 -3.5797 -0.2757 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9048 -1.6973 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1902 0.0803 -3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4650 -2.0098 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 -0.2346 -2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7919 -3.1457 1.5172 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.6099 -3.6365 2.7468 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.1995 -4.8153 1.5625 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0786 2.8314 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6326 -3.2970 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2499 0.1783 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0130 -3.6691 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3198 -1.9325 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 3.0728 2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 1 0 0 0 0
2 56 1 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 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 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 43 2 44 2 45 2 46 2 47 2 48 2 53 2 54 2
M ISO 1 55 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-methyl-2-[2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]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/i1D3,4D2,5D2,10D2
4.3 InChlKey
ACWBQPMHZXGDFX-KDDXQTGLSA-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([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)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
