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
-3.5328 0.0283 0.3875 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7653 0.5900 -0.9672 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2351 -1.7909 1.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 -1.5340 -0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5493 -1.6080 -0.3452 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6629 -1.2948 0.3786 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5495 0.1095 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0559 1.3537 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3289 1.6110 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3510 1.4269 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0275 2.3440 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7872 -2.1226 -0.6140 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3669 -0.2272 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9608 -3.6177 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3684 -1.8420 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 -0.0698 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6100 0.8894 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2339 2.1111 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5148 2.3333 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1239 1.3096 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9830 2.4828 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8272 0.7512 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 1.8277 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8137 2.4174 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0735 0.6845 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1655 1.1944 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4885 3.3265 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1731 2.5213 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6274 2.0037 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5906 -1.6374 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5398 -2.0913 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1562 -4.1376 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0579 -4.0565 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8020 -3.8194 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 -1.6963 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1427 -2.0372 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6063 0.7499 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 2.8903 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 3.2782 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1225 1.4328 0.8202 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-[(2R)-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-/m1/s1
4.3 InChlKey
JWMMKCNHXSBARG-SECBINFHSA-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
