3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-0.1659 -0.4013 -0.8182 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8086 1.8048 0.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1006 0.5361 -1.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9229 1.9075 -0.1655 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7567 0.3291 0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5432 2.4199 1.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3271 -0.6258 0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6341 -0.1472 -0.3687 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6311 -1.0424 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8919 -1.4325 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4498 -1.5685 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1560 -0.2665 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8887 1.2906 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9005 -0.9213 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4386 0.0640 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 -0.8170 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2607 1.5173 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6849 -0.4849 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 -2.1889 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9540 2.1923 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 -2.7088 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9386 -1.8549 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 2.2669 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6182 1.7028 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8670 2.6040 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 -4.1754 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7086 -0.2069 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5974 -0.5739 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8162 -1.9447 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2767 -2.3505 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9756 -0.6262 2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2479 -2.5721 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7326 -1.3415 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7659 -0.6710 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0026 -2.0034 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 2.7348 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8828 -2.8628 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8933 3.1187 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0777 1.6434 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9235 -2.2429 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2065 3.3446 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0746 3.1314 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 3.2783 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9009 1.7382 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9700 -4.4913 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4489 -4.4380 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2734 -4.7450 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 36 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 18 1 0 0 0 0
5 24 1 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 23 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C19H21NO6/c1-3-12-9-17(22)26-15-8-11(2)7-14(18(12)15)25-10-16(21)20-6-4-5-13(20)19(23)24/h7-9,13H,3-6,10H2,1-2H3,(H,23,24)/t13-/m1/s1
4.3 InChlKey
NAVWWJGPEUWRJI-CYBMUJFWSA-N
4.4 Canonical SMILES
CCC1=CC(=O)OC2=C1C(=CC(=C2)C)OCC(=O)N3CCC[C@@H]3C(=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
