3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-0.1206 -0.6400 1.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7671 -0.9257 -0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5247 -0.2103 2.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5947 2.0073 0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2027 0.2125 0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0081 -0.4461 -1.1471 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7441 -1.1107 0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3608 -0.3035 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8052 0.0427 -0.2682 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1957 -0.4112 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5596 -0.1181 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 -0.7911 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0560 -1.2655 -2.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5839 -0.1704 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 -0.3448 1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4122 1.4276 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6439 0.5409 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1613 -1.8378 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0021 0.7827 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4781 2.5041 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5312 -1.5654 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9204 -0.2422 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2767 -2.2477 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9889 1.6384 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0153 3.4744 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3688 0.5627 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6027 -2.2017 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 -0.0458 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0929 -1.3920 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 -0.7695 -3.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3798 -2.2617 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0512 -0.4517 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3529 1.5222 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 1.5569 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9407 1.3662 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8318 -2.8735 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 2.5304 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2579 -2.3698 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4440 -2.4741 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0140 -2.4831 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0899 -2.9271 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4765 2.0841 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4523 2.0446 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3579 4.2416 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2787 3.5203 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 15 2 0 0 0 0
11 28 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
20 25 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
4.2 InChl
InChI=1S/C20H20O5/c1-4-7-20(22-3)10-14-12(2)19(25-16(14)9-18(20)21)13-5-6-15-17(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3
4.3 InChlKey
HCKMSYACKQLOPY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(OC2=CC(=O)C(C=C12)(CC=C)OC)C3=CC4=C(C=C3)OCO4
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
