3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
5.0518 0.9420 -0.8021 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.6567 2.3075 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 2.2708 1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 0.3472 -0.1596 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2669 -0.3448 -0.2366 C 1 0 0 0 0 0 0 0 0 0 0 0
1.2750 -0.0732 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3728 0.5866 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4679 0.2912 0.0776 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.2690 -1.6818 -0.6339 C 1 0 0 0 0 0 0 0 0 0 0 0
1.4706 -1.1664 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6709 -0.4097 -0.0055 C 1 0 0 0 0 0 0 0 0 0 0 0
3.6663 0.1534 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4721 -2.3830 -0.7170 C 1 0 0 0 0 0 0 0 0 0 0 0
2.1493 1.7589 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6730 -1.7468 -0.4029 C 1 0 0 0 0 0 0 0 0 0 0 0
2.7641 -1.5998 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8620 -0.9397 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4997 1.6874 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1289 1.3514 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3537 -2.1979 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6380 -1.6852 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6222 0.0525 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4746 -3.4225 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1049 2.6822 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 1.8626 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2237 1.6642 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6094 -2.2935 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 -2.4472 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8633 -1.2892 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6703 3.2463 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 18 1 0 0 0 0
2 30 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 11 2 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 16 2 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
12 17 2 0 0 0 0
13 15 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
M ISO 6 5 13 8 13 9 13 11 13 13 13 15 13
4. 国际命名与标识
4.1 IUPAC Name
6-(3-chloro-2-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
4.2 InChl
InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)/i2+1,3+1,5+1,7+1,10+1,13+1
4.3 InChlKey
YEZNLOUZAIOMLT-CDLMHYHCSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1Cl)NC2=CC=CC=C2C(=O)O
4.5 lsomeric SMILES
CC1=C(C=CC=C1Cl)N[13C]2=[13CH][13CH]=[13CH][13CH]=[13C]2C(=O)O
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
