3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-1.6004 -0.1685 1.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 -3.3389 0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7193 -2.4046 -1.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 0.4964 1.3388 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9154 1.2190 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3160 1.0508 2.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6624 0.3064 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3876 -0.9874 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 -0.8379 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 1.1358 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9427 2.5968 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4773 0.7900 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5450 -0.2679 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 3.0534 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5147 2.1656 -1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9153 -2.2500 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6292 -1.4148 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4170 0.7956 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3841 0.7111 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5963 -1.4993 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4739 -0.4364 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6988 -2.5626 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3223 1.8475 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3689 0.3983 3.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6878 2.0352 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0359 -1.5640 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 1.5785 2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 1.7867 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3552 3.2962 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0750 0.1167 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8016 4.1178 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1412 2.5444 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3964 1.6891 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6775 -2.3862 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2237 -0.5156 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7209 -2.3402 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5745 -2.7737 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0778 -3.4802 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1593 1.7911 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8125 2.8078 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7234 1.8360 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 -4.1735 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 42 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
8 16 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid
4.2 InChl
InChI=1S/C19H19NO3/c1-13-7-8-14(2)18(11-13)23-10-9-20-12-16(19(21)22)15-5-3-4-6-17(15)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)
4.3 InChlKey
LILIWWFBJKBUCO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)OCCN2C=C(C3=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
