3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-5.2251 1.3379 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 -1.4099 -0.7542 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2536 -1.3744 -0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7985 2.7482 0.4844 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5465 4.6465 0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5811 0.8483 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2534 0.3066 0.4090 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8146 -0.9925 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 1.8558 -1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4863 0.0730 -1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0041 -2.1869 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5573 -2.1193 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3339 -2.0282 2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5102 -2.1143 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 -2.0250 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7583 -0.6976 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0128 -1.3372 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 0.6704 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1411 -0.5880 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 1.3689 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1184 0.7700 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 -2.6560 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 1.3871 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8440 -2.6239 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 2.6889 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5990 3.4516 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3187 0.5833 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8225 -0.9731 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8634 -1.1238 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 1.3710 -2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0993 2.4013 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3115 2.5912 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9437 -0.7441 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8853 0.7138 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3554 -0.3457 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4461 -3.1132 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0699 -2.2463 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0560 -2.6590 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 -0.9983 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3463 -2.3834 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7292 -2.2006 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0980 -1.4567 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3463 -3.0345 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0188 1.3198 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8981 -3.5232 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4924 0.8645 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6240 -3.3680 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5586 3.2268 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3/b13-8+
4.3 InChlKey
OOKSPQLCQUBEKU-MDWZMJQESA-N
4.4 Canonical SMILES
CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CCC4C(O4)(C)C
4.5 lsomeric SMILES
C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC4C(O4)(C)C
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
