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
-2.4768 1.7155 1.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2905 0.5474 0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 1.9196 1.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5786 0.1560 -0.7461 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3134 1.4574 1.4367 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9739 1.7981 -0.7023 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0407 2.6839 0.9696 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4148 2.9305 -0.2936 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0362 1.5015 -0.6029 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0435 2.6004 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8596 -0.7073 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7108 -0.2125 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6481 2.3864 -2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4100 3.9923 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4934 1.7367 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2135 -1.6350 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 -0.9058 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4520 -1.9505 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9092 -3.3945 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 -1.1823 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5773 -0.8109 -2.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2225 -1.2731 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2077 -1.3666 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9073 -0.9952 -1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1175 -3.7231 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6022 -1.4651 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0496 1.9267 3.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4035 -0.4004 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 -2.7556 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7294 -0.6252 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4608 -2.9802 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8952 0.9456 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2581 -1.9150 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1775 1.6095 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 2.6192 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9240 -0.2260 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3252 -1.6892 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3331 3.2018 -2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 1.4545 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8659 2.3502 -3.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5374 4.0702 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1264 4.7643 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0915 4.2304 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4598 -1.7649 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4099 -2.3294 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2291 -1.7819 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2648 -1.2632 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1617 -3.5597 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0934 -4.0827 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8977 -1.2773 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3445 -0.5955 -3.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4356 -1.5856 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 -0.9184 -2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9628 -3.0723 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8863 -3.6005 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4285 -4.7598 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 2.9144 3.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9305 1.8814 3.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3510 1.1409 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 -3.5997 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3661 0.1932 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8727 -3.9845 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2905 -2.0902 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5772 3.3843 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 27 1 0 0 0 0
2 12 2 0 0 0 0
3 15 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 32 2 0 0 0 0
6 8 2 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 64 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 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 46 1 0 0 0 0
18 47 1 0 0 0 0
19 25 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
21 24 2 0 0 0 0
21 51 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 52 1 0 0 0 0
24 53 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 28 1 0 0 0 0
26 29 2 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 33 1 0 0 0 0
30 61 1 0 0 0 0
31 33 2 0 0 0 0
31 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
4.2 InChl
InChI=1S/C25H31N5O3/c1-5-6-11-22(31)30(23(17(2)3)25(32)33-4)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-26-28-29-27-24/h7-10,12-15,17,23H,5-6,11,16H2,1-4H3,(H,26,27,28,29)/t23-/m0/s1
4.3 InChlKey
UJTNRXYTECQKFO-QHCPKHFHSA-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)OC
4.5 lsomeric SMILES
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)OC
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
