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
-3.6604 2.2919 -0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5961 2.2726 -1.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0306 0.3511 0.1668 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 -0.0605 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3765 0.6033 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6741 0.1807 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2562 -0.3483 0.2350 C 1 0 0 0 0 0 0 0 0 0 0 0
1.4920 -1.1468 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 0.2827 -0.0804 C 1 0 0 0 0 0 0 0 0 0 0 0
3.8805 -0.9057 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1591 1.7699 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 -1.6879 0.6238 C 1 0 0 0 0 0 0 0 0 0 0 0
2.7895 -1.5692 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8598 0.8735 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6587 -0.4258 -0.0074 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.4514 -2.3966 0.6969 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.6547 -1.7656 0.3813 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.4974 1.6808 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 1.3517 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6647 -1.6681 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8846 -1.2480 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0341 2.6854 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2732 1.6297 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9795 1.9220 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3350 -2.2003 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9505 -2.4114 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7958 0.5094 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9161 0.6936 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8220 1.9504 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6115 0.0322 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 -3.4383 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5880 -2.3182 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6783 3.2319 -0.4190 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 4 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 8 2 0 0 0 0
5 6 2 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 15 2 0 0 0 0
9 18 1 0 0 0 0
10 13 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 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 6 7 13 9 13 12 13 15 13 16 13 17 13
4. 国际命名与标识
4.1 IUPAC Name
6-(2,3-dimethylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic 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)/i3+1,4+1,7+1,8+1,12+1,14+1
4.3 InChlKey
HYYBABOKPJLUIN-MQISJZSBSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C
4.5 lsomeric SMILES
CC1=C(C(=CC=C1)N[13C]2=[13CH][13CH]=[13CH][13CH]=[13C]2C(=O)O)C
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
