3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
0.2337 4.3369 -0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2993 4.9211 0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0752 0.5981 -0.1247 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9944 -3.0074 0.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 -2.4939 -1.8205 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5569 -2.1209 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6747 -3.4848 0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3244 1.9836 -0.3731 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4002 1.6040 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3666 3.1226 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6398 2.6182 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5067 0.6128 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 4.0852 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8155 2.0265 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2421 -0.7558 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7957 1.0632 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0539 0.5728 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8201 0.1452 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 -1.6738 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5555 -1.2233 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 -0.2174 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5483 -0.0055 1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0268 -1.5726 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5109 -2.1386 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7823 -1.3806 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2396 -3.7030 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2603 2.0120 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6507 -3.3829 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7573 -2.5419 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 1.1238 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 2.4891 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2988 1.1568 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 3.0735 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 3.1772 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6981 2.6308 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 -1.0461 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 2.1359 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4208 0.2061 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 0.6123 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1629 -1.8305 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 -4.1528 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 -4.4033 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6708 2.4771 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0743 2.4683 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3137 2.1924 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0430 -3.0475 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3490 -3.0515 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6156 -4.4774 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5867 -3.2542 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8618 -3.0392 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0163 -1.6893 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 19 1 0 0 0 0
4 28 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 20 1 0 0 0 0
6 29 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 12 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
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 25 2 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 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-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C22H22O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)6-15-11-27-22(23)16(15)7-13-4-5-17-18(8-13)29-12-28-17/h4-5,7-10,15H,6,11-12H2,1-3H3/b16-7+
4.3 InChlKey
YUMFRZDLFSZQIS-FRKPEAEDSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2=CC3=CC4=C(C=C3)OCO4
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)CC\2COC(=O)/C2=C/C3=CC4=C(C=C3)OCO4
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
