3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
-1.4125 2.3460 -0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4122 -2.3467 0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2088 3.5209 0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 -3.5205 -0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 1.0980 -0.0115 O 0 5 0 0 0 0 0 0 0 0 0 0
4.6411 -1.0971 0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 0.0004 -0.0005 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.4684 3.2036 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 -3.2041 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5204 1.2080 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 -1.2079 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1768 0.0000 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9152 1.2081 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 -1.2079 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6129 0.0002 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2070 2.4673 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2066 -2.4676 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7241 2.9553 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 2.9481 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7099 -2.9493 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7228 -2.9548 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1628 4.2458 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1621 -4.2464 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2642 -0.0001 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 2.1603 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4418 -2.1599 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5934 3.5239 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8746 3.2471 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9080 1.8921 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0345 1.9055 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4939 3.1183 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5361 3.6008 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5357 -3.6019 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4943 -3.1203 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0345 -1.9067 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5919 -3.5232 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8730 -3.2461 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9068 -1.8915 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 7 1 0 0 0 0
6 7 2 0 0 0 0
7 15 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
M CHG 2 5 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
dipropan-2-yl 5-nitrobenzene-1,3-dicarboxylate
4.2 InChl
InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3
4.3 InChlKey
VJAWBEFMCIINFU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC(C)C
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
