3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 1 0 0 0 0 0999 V2000
-1.4136 1.0313 0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5588 -0.7504 3.2551 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.2752 -1.2752 1.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5727 -4.1509 -1.4946 O 0 5 0 0 0 0 0 0 0 0 0 0
0.5216 -4.9422 0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 0.4376 -0.9415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 -1.0887 2.1505 N 0 3 0 0 0 0 0 0 0 0 0 0
0.8047 -3.9984 -0.5141 N 0 3 0 0 0 0 0 0 0 0 0 0
0.3239 0.7501 -1.8301 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8312 1.0809 -1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 1.4159 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9175 1.6460 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0162 -0.3959 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4849 2.0089 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 0.4540 -3.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9994 2.2273 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8732 -0.2024 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5398 -1.6536 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1741 -1.2666 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2390 -2.7179 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6181 -2.5243 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5646 2.6123 2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6378 1.2377 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1061 2.6040 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2655 3.0489 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8109 4.4118 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1821 1.6664 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 1.9346 -2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3928 0.2413 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2117 0.6025 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9090 2.3118 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1371 2.4520 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4117 0.7409 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9933 2.9195 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 1.2119 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 0.2297 -3.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0277 1.3214 -3.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3349 -0.3964 -3.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4961 1.3123 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2485 3.0145 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 -1.7917 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8662 -3.3408 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1183 3.5455 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3667 1.8308 2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6477 2.7548 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4911 3.2220 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8687 2.4153 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7900 4.3305 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1561 4.9963 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9337 4.9609 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 7 1 0 0 0 0
3 7 2 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 23 2 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 22 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
M CHG 4 2 -1 4 -1 7 1 8 1
4. 国际命名与标识
4.1 IUPAC Name
(2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate
4.2 InChl
InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+
4.3 InChlKey
NIOPZPCMRQGZCE-WEVVVXLNSA-N
4.4 Canonical SMILES
CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=CC
4.5 lsomeric SMILES
CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)/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
