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
-2.5170 0.6996 -0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7623 1.9376 0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4259 0.3469 1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0413 1.7870 -1.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 -4.3299 0.1975 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.5322 -2.5900 -0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5417 -0.3453 -0.7119 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 -3.1136 -0.0876 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.5789 1.3357 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0107 2.5437 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6209 1.7771 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1810 0.3278 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6648 -0.9360 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4711 0.2352 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8279 -0.1643 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7197 -2.2979 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 -0.7499 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9281 -2.8835 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 -2.1095 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8137 1.2594 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8466 3.3496 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9452 3.9203 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3284 3.1144 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 3.2160 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4662 2.3010 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9943 0.9177 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1791 2.4638 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 2.2762 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5843 0.1511 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1561 0.6790 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3317 -0.6447 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7475 -0.3495 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9604 -0.1800 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0103 -3.9390 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0281 -2.5662 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8889 3.8155 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0725 3.5397 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0377 5.0003 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7413 3.7206 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9057 3.4486 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 32 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
21 22 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 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoate
4.2 InChl
InChI=1S/C14H18N2O6/c1-5-21-12(17)9-7-6-8-10(16(19)20)11(9)15-13(18)22-14(2,3)4/h6-8H,5H2,1-4H3,(H,15,18)
4.3 InChlKey
NYCBXLQKKUBOGV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])NC(=O)OC(C)(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
