3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
0.7273 2.3534 -0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9045 -0.7443 -0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8476 -1.5351 -1.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6844 0.8215 0.0853 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5812 0.0413 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 0.5256 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8698 -0.7653 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4970 -0.4590 1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 0.1306 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8254 1.1798 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0279 1.8070 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1047 0.4911 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1449 -0.8915 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2919 1.2134 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5592 -0.8292 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3720 -1.5518 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5191 0.5534 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5534 -0.8051 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8713 -1.5357 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2912 -1.4931 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3259 -0.9068 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5521 -0.1513 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3547 1.1517 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0388 2.7907 -0.4425 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0022 1.5873 -1.3575 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2943 1.7694 -1.7272 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2434 -1.4821 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2811 2.2906 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3910 -2.6280 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4372 1.1272 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2200 -1.5871 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 -1.0189 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7909 -2.5543 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2283 -1.3494 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 18 1 0 0 0 0
2 34 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 11 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
M ISO 3 24 2 25 2 26 2
4. 国际命名与标识
4.1 IUPAC Name
2-[5-(4-methylbenzoyl)-1-(trideuteriomethyl)pyrrol-2-yl]acetic acid
4.2 InChl
InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/i2D3
4.3 InChlKey
UPSPUYADGBWSHF-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1C(=CC=C1C(=O)C2=CC=C(C=C2)C)CC(=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
