3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-0.1405 -0.7434 0.9527 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7538 -2.8795 1.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3642 -1.0615 -1.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0689 0.8140 -0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2985 1.4770 0.0548 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6154 0.6324 0.9746 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5159 0.6225 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1787 -0.6307 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0701 0.6782 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4878 2.9008 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 0.8877 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0992 -1.6573 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7595 -0.1314 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5576 -0.2205 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4069 -1.3964 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9259 1.6194 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9003 -0.1784 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2684 1.6618 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1270 0.1172 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7556 0.7628 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 -3.8419 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7039 1.3317 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1119 1.5399 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8700 -2.3041 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 1.4922 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 0.9554 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 3.4425 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 2.9200 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1803 3.4536 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0313 1.8639 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9016 -0.9525 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 -2.1875 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5586 2.3251 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9238 2.4001 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7231 -0.7665 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 -4.0555 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 -3.4823 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0507 -4.7645 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1607 2.2435 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5059 1.5255 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1231 2.1448 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6785 2.0694 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6228 0.5951 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7200 -2.1400 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0840 -2.8612 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2084 -2.8933 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 15 2 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
4.2 InChl
InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1
4.3 InChlKey
ITDOFWOJEDZPCF-FNINDUDTSA-N
4.4 Canonical SMILES
CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC
4.5 lsomeric SMILES
C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C=C3)O)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
