3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-0.9208 -2.7413 0.8138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8744 -2.2303 -0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3744 0.4665 -0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 2.6615 1.4421 O 0 5 0 0 0 0 0 0 0 0 0 0
2.1698 2.9922 -0.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3055 2.2334 0.3116 N 0 3 0 0 0 0 0 0 0 0 0 0
0.5468 -1.0310 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0255 -0.7873 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 -1.5741 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7914 0.3328 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5859 -1.8879 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0750 0.8398 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3226 0.7229 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2789 -0.2854 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9209 -0.5341 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 -1.3810 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1139 -0.0172 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4273 0.4696 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0694 0.2210 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5508 1.5300 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0075 1.0095 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3995 -2.9512 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5931 -0.4787 -1.9412 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7340 -0.9184 2.1952 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6151 0.8528 -2.3571 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7601 0.4103 1.7758 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.3725 0.8762 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8568 2.0782 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3789 2.2732 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 -3.1337 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4025 1.4259 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 16 1 0 0 0 0
2 30 1 0 0 0 0
3 17 1 0 0 0 0
3 31 1 0 0 0 0
4 6 1 0 0 0 0
5 6 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 16 2 0 0 0 0
11 22 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
15 19 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
18 25 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
M CHG 2 4 -1 6 1
M ISO 4 23 2 24 2 25 2 26 2
4. 国际命名与标识
4.1 IUPAC Name
(3,4-dihydroxy-5-nitrophenyl)-(2,3,5,6-tetradeuterio-4-methylphenyl)methanone
4.2 InChl
InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3/i2D,3D,4D,5D
4.3 InChlKey
MIQPIUSUKVNLNT-QFFDRWTDSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C)[2H])[2H])C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-])[2H]
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
