3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
0.5932 2.2762 1.3459 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2062 -2.5836 -1.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 1.5479 3.4712 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2532 0.2099 0.4434 N 0 0 2 0 0 0 0 0 0 0 0 0
1.4098 -2.4898 0.6967 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8814 -0.9303 -1.8954 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9673 -3.1458 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 -2.0782 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 -3.5826 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1769 -0.9027 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0813 -0.9088 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 1.0464 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 0.7623 1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4290 -0.2002 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2936 -2.0669 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2048 -2.0799 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8420 2.0976 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 -0.3672 1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 1.5202 2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7648 0.8995 -1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 1.0158 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1946 2.9831 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 0.8484 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5681 1.5276 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1265 1.7790 -2.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 2.8224 -2.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0272 -2.7869 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 -4.0146 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7753 -4.3234 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5440 -4.0621 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7598 -0.6482 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7267 -1.2482 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 -0.0487 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3366 1.4357 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 -2.7631 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5072 -2.0270 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 -0.6640 -2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4616 -0.8814 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3590 0.1045 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3047 1.5461 -1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4293 3.7824 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6872 1.2668 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1077 2.4710 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2405 1.6436 -3.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1523 3.4997 -2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 16 2 0 0 0 0
3 19 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 36 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 18 2 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 20 2 0 0 0 0
13 19 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 21 2 0 0 0 0
15 35 1 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
20 25 1 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(1H-indol-3-yl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
4.2 InChl
InChI=1S/C20H19N3O3/c24-19(12-23-13-20(25)26-18-8-4-3-7-17(18)23)21-10-9-14-11-22-16-6-2-1-5-15(14)16/h1-8,11,22H,9-10,12-13H2,(H,21,24)
4.3 InChlKey
WSXDFUBZHJZWNA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(=O)OC2=CC=CC=C2N1CC(=O)NCCC3=CNC4=CC=CC=C43
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
