3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
2.5483 2.5269 0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4508 2.8592 -0.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3005 0.1932 0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7419 0.3108 -1.2187 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 -0.1256 -1.2401 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6984 -0.0085 0.4159 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1551 -0.2314 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 -1.7548 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1115 0.6150 0.4157 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1102 -2.4746 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2471 -2.1318 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 2.1074 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2574 -0.3203 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 -0.5158 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6598 -1.0497 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1624 0.1046 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0624 -0.0313 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 -2.1127 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 0.4537 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 -2.1733 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9716 -2.2487 -2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0329 -3.5602 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1917 -1.7399 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4337 -1.7456 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2566 -3.2203 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1018 -0.4929 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 -1.7801 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6376 -1.5836 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 3.4862 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8080 0.4265 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5934 -0.4487 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 29 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 5 2 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[4-(aminomethyl)triazol-1-yl]-4-methylpentanoic acid
4.2 InChl
InChI=1S/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m0/s1
4.3 InChlKey
IAMZCZOWEDXWHW-QMMMGPOBSA-N
4.4 Canonical SMILES
CC(C)C[C@@H](C(=O)O)N1C=C(N=N1)CN
4.5 lsomeric SMILES
-
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
