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
5.0522 0.9414 -0.8015 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.6572 2.3074 0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5974 2.2707 1.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 0.3474 -0.1606 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2748 -0.0731 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2670 -0.3445 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3730 0.5864 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 0.2915 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 -1.1659 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2690 -1.6817 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6663 0.1532 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 1.7583 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6707 -0.4097 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -1.5993 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8616 -0.9397 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4721 -2.3830 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6729 -1.7470 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4995 1.6874 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 1.3516 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6372 -1.6844 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3537 -2.1977 -0.9109 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1056 2.6818 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9310 1.8615 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 1.6635 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6219 0.0524 0.2458 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9156 -2.4465 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8628 -1.2892 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4746 -3.4227 -1.0308 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6092 -2.2938 -0.4646 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6707 3.2461 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 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 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
8 18 1 0 0 0 0
9 14 2 0 0 0 0
9 20 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 15 2 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
M ISO 4 21 2 25 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
2-(3-chloro-2-methylanilino)-3,4,5,6-tetradeuteriobenzoic 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)/i2D,3D,5D,7D
4.3 InChlKey
YEZNLOUZAIOMLT-IKMBEDGYSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1Cl)NC2=CC=CC=C2C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)NC2=C(C(=CC=C2)Cl)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
