3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
3.8094 -3.2241 0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 -1.7140 -1.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5918 2.3507 -0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2284 0.6226 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5659 0.2270 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2724 1.9594 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0194 -0.0301 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 0.6774 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3810 1.3106 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 2.6791 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0104 -1.1044 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1001 2.0111 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4598 0.0137 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2165 0.0443 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9413 -0.6553 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3380 -2.0147 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4554 -0.5949 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1803 -1.2943 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9373 -1.2641 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0770 -1.0711 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4511 1.4365 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 3.2727 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2331 -1.5848 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9106 -1.0065 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 3.7173 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0006 2.5576 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 0.5615 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3639 -0.6886 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0449 -0.5714 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5558 -1.8155 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9020 -1.7617 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9979 -3.8102 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 32 1 0 0 0 0
2 16 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
7 8 2 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 21 1 0 0 0 0
10 12 2 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5-phenyl-1H-indol-3-yl)acetic acid
4.2 InChl
InChI=1S/C16H13NO2/c18-16(19)9-13-10-17-15-7-6-12(8-14(13)15)11-4-2-1-3-5-11/h1-8,10,17H,9H2,(H,18,19)
4.3 InChlKey
ACCCWYHBDGKDKN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC3=C(C=C2)NC=C3CC(=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
