3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-0.0013 -1.6558 0.7900 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2572 -2.3870 0.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 -2.3761 0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 -2.1446 -3.7935 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0065 3.6877 -0.9637 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 -3.1818 -1.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 -0.4932 -0.5483 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0019 -0.8019 -1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0042 1.4372 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 0.8683 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 -0.7681 2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 0.3805 -2.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0059 2.8482 -1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 -0.4125 2.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2060 -0.4123 2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0078 3.3872 -3.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 -2.1304 -2.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 0.6548 4.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2106 0.2991 4.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 0.2992 4.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0129 4.9045 -3.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0038 1.4155 5.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -3.4184 -4.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 1.3312 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0050 0.4762 -3.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1618 -0.6737 2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1593 -0.6703 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8733 2.9826 -3.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9056 3.0057 -3.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1585 0.5704 4.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1527 0.5710 4.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9057 5.3166 -2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8641 5.3413 -2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0128 5.2165 -4.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0049 0.7228 6.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 2.0623 6.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 2.0632 6.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8994 -3.9801 -4.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 -3.9778 -4.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0015 -3.2480 -5.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 13 2 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
8 17 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 24 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 20 2 0 0 0 0
15 27 1 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 1-(4-methylphenyl)sulfonyl-4-propanoylpyrrole-2-carboxylate
4.2 InChl
InChI=1S/C16H17NO5S/c1-4-15(18)12-9-14(16(19)22-3)17(10-12)23(20,21)13-7-5-11(2)6-8-13/h5-10H,4H2,1-3H3
4.3 InChlKey
SICPTKWSFLGUEH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)C1=CN(C(=C1)C(=O)OC)S(=O)(=O)C2=CC=C(C=C2)C
4.5 lsomeric SMILES
-
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
