3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
-3.4985 -0.0463 0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8249 -0.5170 -1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3650 1.6189 1.5393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 1.5266 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5809 1.6725 -0.4357 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 1.3890 0.2052 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 -0.2662 0.9304 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 -1.3482 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 -2.3935 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2905 -1.4763 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4332 -1.4730 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 2.1434 -0.5319 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3697 0.2479 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 3.6536 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4264 1.7690 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3137 0.1128 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8231 -0.7178 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3708 -1.9883 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 -2.3988 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8125 -1.5082 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 -2.1354 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4758 -3.3775 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2133 -2.5354 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0224 -0.6966 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0280 -1.3397 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7743 -2.4519 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -1.6287 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0964 -2.3329 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9613 -0.5767 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6449 1.7359 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4571 2.0368 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8134 3.9215 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0546 4.1157 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0637 4.0963 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 1.8696 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0690 2.0143 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0389 -0.4243 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0098 -2.6573 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8268 -3.3846 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6008 -1.7799 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 35 1 0 0 0 0
6 16 1 0 0 0 0
6 36 1 0 0 0 0
7 16 1 0 0 0 0
7 20 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S)-1-oxo-1-(2-pyridin-2-ylhydrazinyl)propan-2-yl]carbamate
4.2 InChl
InChI=1S/C13H20N4O3/c1-9(15-12(19)20-13(2,3)4)11(18)17-16-10-7-5-6-8-14-10/h5-9H,1-4H3,(H,14,16)(H,15,19)(H,17,18)/t9-/m0/s1
4.3 InChlKey
JWMMKCNHXSBARG-VIFPVBQESA-N
4.4 Canonical SMILES
CC(C(=O)NNC1=CC=CC=N1)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
C[C@@H](C(=O)NNC1=CC=CC=N1)NC(=O)OC(C)(C)C
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
