3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
-0.7201 0.4922 2.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8551 3.0778 -0.2138 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.2679 2.6536 0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2658 -3.5861 0.4774 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.7475 -1.9736 0.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 0.4074 0.4117 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5828 0.6794 1.6911 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9135 2.2761 -0.0204 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.5712 -2.3709 0.4621 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.9675 0.5437 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4434 0.3071 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4977 -0.4659 -1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 -0.0506 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 0.8787 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 -1.4078 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 0.4339 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 1.2815 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2891 -0.3690 -3.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7890 -0.9319 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7632 -1.8526 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6168 1.4119 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1819 -1.4348 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 1.5513 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0480 0.4714 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6551 -0.7184 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6029 -1.5104 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4565 -0.2861 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9592 0.8637 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4594 2.2532 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0223 1.4812 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 -0.7393 -3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 0.6623 -3.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8127 -0.9800 -3.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 -2.9123 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5928 0.9363 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 1.9691 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7681 2.0631 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2248 -2.5290 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5639 -1.1524 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8471 -1.0604 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 8 1 0 0 0 0
3 8 2 0 0 0 0
4 9 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
M CHG 4 2 -1 4 -1 8 1 9 1
4. 国际命名与标识
4.1 IUPAC Name
N-(3,4-dimethyl-2,6-dinitrophenyl)-N-pentan-3-ylnitrous amide
4.2 InChl
InChI=1S/C13H18N4O5/c1-5-10(6-2)15(14-18)13-11(16(19)20)7-8(3)9(4)12(13)17(21)22/h7,10H,5-6H2,1-4H3
4.3 InChlKey
MIHBNYMMGYGFGX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(CC)N(C1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-])N=O
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
