3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
9.5154 1.2988 0.9860 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.2868 -1.7336 -0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7343 -1.1406 -0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6758 -0.6446 1.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 0.4349 -0.3176 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4550 0.1729 0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0496 2.7527 0.4725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6186 -0.4585 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 1.6660 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4494 0.2069 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 1.5510 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9989 0.1463 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 -1.8755 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0198 2.8516 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8418 -0.3642 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5401 0.2865 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 -0.2846 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8858 -0.0043 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1496 -0.5753 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6906 -0.4352 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0404 0.2583 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3177 -0.5515 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0943 -0.7356 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7945 -0.2914 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0428 1.6346 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8027 0.5826 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0601 -1.6080 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1199 0.1250 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3771 -2.0658 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4070 -1.1994 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 2.3604 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4126 -1.9554 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3823 -2.4024 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8986 -2.4103 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 3.7264 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7493 2.6820 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5570 3.1021 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8842 -1.4221 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9250 0.6217 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3957 -0.3983 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2882 0.1118 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7401 -0.9074 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3515 1.1507 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5726 1.6137 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3261 -2.3427 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6022 -3.0967 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4279 -1.5721 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6801 -1.3402 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 22 2 0 0 0 0
3 23 1 0 0 0 0
3 48 1 0 0 0 0
4 23 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
6 43 1 0 0 0 0
7 25 3 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 21 2 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
4.2 InChl
InChI=1S/C23H18BrN3O3/c1-14-10-17(15(2)27(14)21-8-6-16(7-9-21)23(29)30)11-18(13-25)22(28)26-20-5-3-4-19(24)12-20/h3-12H,1-2H3,(H,26,28)(H,29,30)/b18-11+
4.3 InChlKey
WQCMDUBFZYCGMI-WOJGMQOQSA-N
4.4 Canonical SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)O)C)C=C(C#N)C(=O)NC3=CC(=CC=C3)Br
4.5 lsomeric SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)O)C)/C=C(\C#N)/C(=O)NC3=CC(=CC=C3)Br
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
