3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-1.9295 -2.3117 -0.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0165 -0.8809 0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -1.6878 -0.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9548 2.9217 0.5059 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6524 -0.1865 0.7618 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7718 1.8479 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3247 0.9440 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1201 1.5540 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 1.6424 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 3.0555 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1070 1.0314 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 -0.4058 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6464 1.0563 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7559 -1.0052 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8064 -0.2836 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9577 -1.4495 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3774 -2.5498 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 -3.2924 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5435 2.4619 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0454 0.8237 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8677 3.9980 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0839 0.8574 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2370 1.7684 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5166 3.6552 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2988 -0.9767 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4616 1.6224 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0830 -0.1042 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9747 -1.7904 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1446 -3.4099 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 -2.8428 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4574 -2.2284 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9177 -4.2729 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2114 -3.1079 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5679 -3.2986 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 28 1 0 0 0 0
3 16 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 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 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 13 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
16 17 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide
4.2 InChl
InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)
4.3 InChlKey
OMYMRCXOJJZYKE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)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
