3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-1.2784 0.8855 -1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7562 2.5971 -0.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2544 1.0806 0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6883 -1.9514 -0.5268 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0726 1.1099 -1.2545 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3603 -0.7684 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1645 -0.4146 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1761 -1.1588 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0365 -1.7203 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7075 -0.2190 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1588 -0.4946 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 -1.2565 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6065 -0.5211 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 0.4724 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 0.5731 2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0594 1.0300 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8736 -2.4406 -1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1707 0.5743 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4556 -1.2838 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4628 0.7415 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3270 -0.0250 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 -1.0279 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7529 0.2146 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4594 1.5460 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3435 1.1374 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5358 -0.4777 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7178 1.3683 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9102 -0.2470 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5011 0.6760 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4621 -0.9944 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8126 0.0238 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1711 -2.6046 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4573 -2.0139 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4379 1.5434 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 0.2378 2.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9911 0.7286 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3539 1.8370 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9776 0.7910 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4909 -1.7394 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2690 -3.0082 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5385 -3.1436 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 1.8616 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0830 -2.0588 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8292 1.5188 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5086 -1.6210 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7474 1.6855 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0911 -1.2006 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1780 2.0869 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5203 -0.7859 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5711 0.8557 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6673 2.9281 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 24 1 0 0 0 0
2 51 1 0 0 0 0
3 24 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 8 2 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
9 17 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 24 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 22 2 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
4.2 InChl
InChI=1S/C24H22N2O3/c1-14-18(10-11-23(27)28)15(2)25-21(14)13-20-19-9-8-17(12-22(19)26-24(20)29)16-6-4-3-5-7-16/h3-9,12-13,25H,10-11H2,1-2H3,(H,26,29)(H,27,28)/b20-13-
4.3 InChlKey
APYYTEJNOZQZNA-MOSHPQCFSA-N
4.4 Canonical SMILES
CC1=C(NC(=C1CCC(=O)O)C)C=C2C3=C(C=C(C=C3)C4=CC=CC=C4)NC2=O
4.5 lsomeric SMILES
CC1=C(NC(=C1CCC(=O)O)C)/C=C\2/C3=C(C=C(C=C3)C4=CC=CC=C4)NC2=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
