3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
-4.5827 1.8686 1.8347 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 -1.8144 -0.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0830 1.5508 1.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9867 -2.7829 0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 1.7954 -2.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0406 2.4880 -1.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 1.7930 2.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 -2.6438 -1.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0622 -0.6497 1.2223 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2108 -1.9873 0.4878 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2737 -0.0207 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 -0.7089 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1417 0.1878 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3018 -0.3090 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7948 1.1714 1.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 -2.5035 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 0.5629 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2316 0.5920 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8308 0.8334 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0815 1.3370 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1482 1.7325 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 1.3758 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0703 -0.9848 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1003 1.3119 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3461 -0.5142 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4160 2.5238 -2.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8589 0.6296 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 -3.2882 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2331 -3.5466 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2669 -0.8571 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4923 -2.7721 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2384 0.2732 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2804 0.2907 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6945 -1.8764 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4975 2.2002 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9432 -1.0414 -2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2231 3.5690 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 2.0943 -3.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8513 0.9865 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4921 -2.5505 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8908 -4.2211 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1360 -3.9339 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4847 -2.6251 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8941 -4.2680 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 16 1 0 0 0 0
4 28 1 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 15 2 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 23 2 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
18 33 1 0 0 0 0
19 24 2 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
23 25 1 0 0 0 0
23 34 1 0 0 0 0
24 27 1 0 0 0 0
24 35 1 0 0 0 0
25 27 2 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
28 29 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S,3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
4.2 InChl
InChI=1S/C21H15ClO7/c1-2-25-21(24)19-15(10-7-12(22)18-14(8-10)26-9-27-18)16-17(29-19)11-5-3-4-6-13(11)28-20(16)23/h3-8,15,19H,2,9H2,1H3/t15-,19+/m1/s1
4.3 InChlKey
FTQPKJCRCLISQD-BEFAXECRSA-N
4.4 Canonical SMILES
CCOC(=O)[C@@H]1[C@@H](C2=C(O1)C3=CC=CC=C3OC2=O)C4=CC5=C(C(=C4)Cl)OCO5
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
