3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.8404 1.7981 0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5697 -1.1591 0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0946 3.2422 -0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 1.6601 1.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 -2.2030 -0.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6712 -2.2742 1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5695 0.2509 -0.2367 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2260 -0.1803 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6156 -0.4812 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 1.0427 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 0.5204 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7046 1.4609 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6963 0.3199 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2287 -1.7322 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5370 2.1156 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5364 -1.2809 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2851 -0.9253 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5593 1.1559 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5511 -1.9516 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5106 -0.2141 0.7570 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4732 1.4283 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7299 0.6943 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9320 -1.6519 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7712 -1.6356 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0892 0.9856 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7832 2.5349 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 -2.5660 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 -1.5786 -2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5542 -1.0084 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6268 -2.1560 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 -2.9307 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0032 -0.2013 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5549 1.2811 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2645 2.3869 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2155 1.5078 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6769 -0.0981 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4361 0.3672 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4431 1.7283 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2613 0.6924 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3050 -2.6178 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3663 -0.9308 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8469 -1.7350 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7097 -3.1314 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 15 2 0 0 0 0
4 18 2 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 23 2 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
12 18 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 21 1 0 0 0 0
14 19 2 0 0 0 0
14 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
4.2 InChl
InChI=1S/C17H19NO6/c1-8-11-5-6-13(23-4)9(2)15(11)24-17(22)12(8)7-14(19)18-10(3)16(20)21/h5-6,10H,7H2,1-4H3,(H,18,19)(H,20,21)/t10-/m0/s1
4.3 InChlKey
OBXIDNNXFQACNF-JTQLQIEISA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2C)OC)CC(=O)N[C@@H](C)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
