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
-1.0350 1.2767 -1.2894 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9311 -1.5006 -1.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3573 -2.8389 0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5563 -1.2363 0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 0.7451 1.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3296 2.7086 0.5162 O 0 5 0 0 0 0 0 0 0 0 0 0
4.4460 0.8610 0.9148 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4183 1.4581 0.5162 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.1809 2.1334 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6923 2.1124 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0844 0.6155 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3679 -0.7027 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7959 0.7405 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1295 -0.7741 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3155 0.6910 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1703 1.3522 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2747 -1.4352 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5801 -1.4414 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6024 0.1228 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7969 -2.9204 -1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 -1.9679 1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 2.5140 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6876 2.8164 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 3.1283 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5021 1.7879 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8727 0.7937 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3518 0.0899 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1075 2.4376 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3318 -2.5151 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7693 -1.2664 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4508 -1.2173 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 -3.2590 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7331 -3.3336 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6839 -3.3065 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1615 -3.2885 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2101 -1.7768 2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4242 -1.6990 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3598 -3.0334 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 35 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 19 2 0 0 0 0
6 8 1 0 0 0 0
7 8 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 13 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
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 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 6 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanoate
4.2 InChl
InChI=1S/C13H17NO7/c1-19-11-6-9(8-15)10(14(17)18)7-12(11)21-5-3-4-13(16)20-2/h6-7,15H,3-5,8H2,1-2H3
4.3 InChlKey
UNUSEGQOHRKQGW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1)CO)[N+](=O)[O-])OCCCC(=O)OC
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
