3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-7.0983 2.7278 -0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6042 -1.8008 0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7827 0.6391 0.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8926 -2.7021 0.2434 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8271 1.5083 0.7952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3929 3.1652 0.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0110 -0.6675 0.3154 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9184 0.9050 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9083 -0.6221 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5888 1.4879 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3119 -1.2569 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0337 0.7850 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0364 1.3741 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8827 -1.4802 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5826 -0.7931 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 -1.4445 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3576 -0.7258 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7261 -0.2704 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4461 0.1800 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1229 -0.1581 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0831 1.0575 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5576 -2.3812 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8809 -2.0235 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7210 -1.1004 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1022 2.0052 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3813 1.5320 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0136 -0.6280 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3435 0.6876 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1582 1.2847 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2971 -0.9287 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9133 -1.0242 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6553 2.5644 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8595 1.3663 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9579 -1.1058 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2228 -2.3381 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0440 1.1848 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6679 0.9856 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 -0.2923 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3719 -0.0809 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8146 3.0508 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4801 0.5944 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5203 -2.7925 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2184 -3.3930 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5185 -2.1377 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6599 2.5581 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7603 -1.2924 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3470 1.0555 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 40 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 19 1 0 0 0 0
5 25 1 0 0 0 0
6 25 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
14 15 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 24 2 0 0 0 0
19 20 1 0 0 0 0
20 41 1 0 0 0 0
21 25 1 0 0 0 0
21 26 2 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]piperidine-4-carboxylic acid
4.2 InChl
InChI=1S/C21H19NO6/c23-19(22-9-7-13(8-10-22)20(24)25)12-27-14-5-6-16-15-3-1-2-4-17(15)21(26)28-18(16)11-14/h1-6,11,13H,7-10,12H2,(H,24,25)
4.3 InChlKey
KXWMOBMALJDRAG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C(=O)O)C(=O)COC2=CC3=C(C=C2)C4=CC=CC=C4C(=O)O3
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
