3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-4.5182 -1.8104 -1.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 1.7927 1.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2286 -0.7816 2.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9543 -2.5903 0.2054 O 0 5 0 0 0 0 0 0 0 0 0 0
4.7997 -1.0026 -1.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2374 0.0804 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9101 -1.4390 -0.2864 N 0 3 0 0 0 0 0 0 0 0 0 0
4.5021 1.6655 -2.0716 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2482 1.0833 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6952 -1.2211 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0780 0.5063 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6816 2.4036 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6866 -2.2475 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0614 -0.5610 -2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2537 2.2411 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6310 0.9974 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7294 -0.2895 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6117 1.4948 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 -1.0889 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7037 0.6956 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8085 -0.5963 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0445 -0.5643 3.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6981 1.2318 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2655 1.2499 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6523 0.7361 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0364 -1.5712 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7112 -1.1350 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1107 0.6726 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7150 1.4251 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3125 2.8768 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 3.0989 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0832 -3.2019 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6712 -2.4299 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 -0.2739 -3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0593 -0.6870 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2092 1.5599 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8801 3.2173 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5308 2.5058 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8706 -2.0913 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0141 0.5071 3.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8753 -1.0468 3.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 -1.0071 3.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
5 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 21 1 0 0 0 0
8 23 3 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 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
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
M CHG 2 4 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-5-(3-morpholin-4-ylpropoxy)-2-nitrobenzonitrile
4.2 InChl
InChI=1S/C15H19N3O5/c1-21-14-10-13(18(19)20)12(11-16)9-15(14)23-6-2-3-17-4-7-22-8-5-17/h9-10H,2-8H2,1H3
4.3 InChlKey
FYCDMKYKGPHRFW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1)[N+](=O)[O-])C#N)OCCCN2CCOCC2
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
