3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-1.1929 3.7828 1.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 2.1938 1.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4350 1.2978 -1.9672 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 -0.9940 -2.0066 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 1.8243 -0.3168 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5130 0.5595 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 -0.5760 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5607 1.6766 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 -1.5360 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9532 0.2720 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7359 2.5921 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5588 -0.8799 1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 1.0837 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7775 -2.7899 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 0.2306 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 -2.1302 1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5517 -3.0690 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1635 0.4769 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 -0.7739 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2090 -0.3218 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1693 -1.5727 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7118 -1.3466 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8319 2.4891 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5362 1.0594 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9632 2.6561 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9430 0.8524 -2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8710 -1.4635 -2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 -0.1631 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2447 -3.5213 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 -2.3692 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8497 -4.0337 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8050 1.2800 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7073 -0.9646 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 4.2543 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6348 -0.1431 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5602 -2.3714 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5264 -1.9681 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 34 1 0 0 0 0
2 11 2 0 0 0 0
3 13 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 14 2 0 0 0 0
10 26 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1H-indol-3-yl)-4-oxo-4-phenylbutanoic acid
4.2 InChl
InChI=1S/C18H15NO3/c20-17(12-6-2-1-3-7-12)10-14(18(21)22)15-11-19-16-9-5-4-8-13(15)16/h1-9,11,14,19H,10H2,(H,21,22)
4.3 InChlKey
SJVMWLJNHPHNPT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)CC(C2=CNC3=CC=CC=C32)C(=O)O
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
