3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-0.9406 -4.3560 -0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1050 -4.3164 0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2957 3.1211 1.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4787 4.0946 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0819 2.2069 -0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3072 0.5607 -0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4771 -2.0355 -0.3577 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2859 -1.6449 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0586 -3.3989 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9117 -2.3005 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6180 -1.0561 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1076 -3.7529 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9186 -1.4271 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 0.0337 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 0.3153 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 -1.8853 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9741 0.8633 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 0.8222 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9681 -1.3374 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 0.5829 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0909 0.0369 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 2.1836 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6028 2.7396 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8115 1.9648 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 4.3294 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 2.6866 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1414 0.9696 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3475 -1.2835 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4213 -2.5043 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 -0.9090 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1924 -3.4722 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 -3.6829 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 -1.7731 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8663 0.9632 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 -2.9541 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5138 0.4000 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8349 -1.9865 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0792 -0.0503 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 2.4067 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3199 4.8313 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0811 4.9903 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 2.4563 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 2.2495 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0065 3.7723 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0695 1.3712 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3851 0.1157 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6536 1.7533 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 22 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 25 1 0 0 0 0
5 17 1 0 0 0 0
5 26 1 0 0 0 0
6 21 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C21H20O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8+
4.3 InChlKey
GVNUFBXIXQNOCF-LZYBPNLTSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2COC(=O)C2=CC3=CC4=C(C=C3)OCO4)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)CC\2COC(=O)/C2=C/C3=CC4=C(C=C3)OCO4)OC
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
