3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-0.4643 1.1936 0.9638 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 1.7736 -0.6315 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1979 -1.0541 -1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0167 -1.3797 0.8827 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0151 -0.5009 -0.6824 O 0 5 0 0 0 0 0 0 0 0 0 0
4.3773 1.5714 -0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1356 0.3410 -0.3790 N 0 3 0 0 0 0 0 0 0 0 0 0
0.5493 0.3532 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7087 0.9991 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2464 -0.1285 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2572 -1.0168 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0796 2.7447 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6043 2.3580 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0747 -2.1032 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 -2.4325 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8360 0.8048 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 -1.9332 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 -0.1131 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5360 -1.4774 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5295 1.6464 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 0.5972 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0940 -0.6381 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5824 0.2761 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4780 2.8338 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1999 3.7076 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2743 2.1635 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 3.1685 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6249 -2.9697 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4924 -1.8050 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4647 -3.3737 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1356 -2.5049 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0509 1.8684 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0563 -3.0009 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2881 -2.2178 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
6 7 2 0 0 0 0
7 18 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 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
19 34 1 0 0 0 0
M CHG 2 5 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
14-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
4.2 InChl
InChI=1S/C12H15NO6/c14-13(15)10-1-2-11-12(9-10)19-8-6-17-4-3-16-5-7-18-11/h1-2,9H,3-8H2
4.3 InChlKey
UUQRTEFANVWPTD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCOC2=C(C=CC(=C2)[N+](=O)[O-])OCCO1
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
