3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
-0.9483 -1.1247 0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5425 -0.0085 -1.9171 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3866 -0.1357 0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6211 -2.1232 -0.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7712 0.3663 -1.6357 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5444 0.1560 0.3220 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9061 0.3749 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6364 0.4930 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5522 0.1595 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 1.2373 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 0.4609 1.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0050 0.7012 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 0.4395 -3.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9175 0.9900 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9158 0.6710 1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6446 0.7905 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2800 -2.1901 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 2.2168 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 -3.4745 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1721 2.2181 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3906 1.2844 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9764 0.3669 2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5749 0.7931 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9135 -0.3552 -3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6446 1.4159 -3.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 0.3134 -3.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4335 0.7423 2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 0.9532 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4431 2.8242 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8217 1.9194 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7344 2.7930 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8725 -3.5714 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6553 -3.4975 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2739 -4.3155 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 9 2 0 0 0 0
3 14 2 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S)-1-methyl-2-oxo-3-(2-oxopropyl)indol-3-yl] acetate
4.2 InChl
InChI=1S/C14H15NO4/c1-9(16)8-14(19-10(2)17)11-6-4-5-7-12(11)15(3)13(14)18/h4-7H,8H2,1-3H3/t14-/m0/s1
4.3 InChlKey
UUOCWINRTUMHAS-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(=O)C[C@@]1(C2=CC=CC=C2N(C1=O)C)OC(=O)C
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
