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
0.1474 -0.6977 0.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0364 -2.5558 0.8638 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6434 -1.2847 -1.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3769 0.3224 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 1.6245 0.0421 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7925 0.5995 0.9125 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3075 0.9436 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1484 -0.3773 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 0.5233 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5208 1.7970 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5527 1.4280 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2063 -1.2644 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6407 0.5522 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7881 -0.3541 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 -0.7858 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1538 1.3298 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1628 -0.4249 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5282 1.2590 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9646 1.0286 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0327 0.3818 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1941 -3.3936 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1384 0.4510 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4774 0.9713 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6877 -2.0739 -2.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0162 2.5970 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 0.8610 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5722 0.8444 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1511 2.4513 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5128 2.2597 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6665 2.4611 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0710 -0.9548 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3283 -1.4438 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 2.0194 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1946 1.8936 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9908 1.9326 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8717 -4.3867 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6105 -3.5092 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9399 -3.0433 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1725 -0.4352 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8201 0.9498 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0132 0.2086 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0706 1.2166 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3995 1.8709 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2451 -2.6992 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0105 -1.4515 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1506 -2.7537 -1.4959 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-[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+
4.3 InChlKey
ITDOFWOJEDZPCF-AATRIKPKSA-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)OC(C2C)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
