3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-3.6610 -2.2911 -0.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5974 -2.2726 -1.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 -0.3518 0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3765 -0.6042 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2855 0.0591 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6739 -0.1807 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2559 0.3481 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4920 1.1457 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8804 0.9060 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1591 -1.7695 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4595 -0.2823 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 1.5691 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8597 -0.8728 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2512 1.6876 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6584 0.4268 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4503 2.3968 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6538 1.7663 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4982 -1.6804 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1256 -1.3523 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6646 1.6668 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8844 1.2490 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 -1.9214 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0332 -2.6856 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2736 -1.6280 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9504 2.4116 -1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9158 -0.6921 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8223 -1.9499 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7957 -0.5088 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3338 2.1996 0.9007 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6115 -0.0308 -0.2592 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4476 3.4383 1.0054 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5870 2.3192 0.4376 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6793 -3.2313 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 33 1 0 0 0 0
2 18 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 14 2 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 12 2 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
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 18 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
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
M ISO 4 29 2 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
2,3,4,5-tetradeuterio-6-(2,3-dimethylanilino)benzoic acid
4.2 InChl
InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/i3D,4D,7D,8D
4.3 InChlKey
HYYBABOKPJLUIN-KNIGXJNHSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)NC2=CC=CC(=C2C)C)[2H])[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
