3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
2.6897 -0.3066 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6724 -1.3551 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3034 -2.7337 0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 1.8378 1.6441 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3480 -0.8978 2.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9698 -1.7221 0.3161 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0954 -1.8885 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6796 -2.4351 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 -1.4499 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 -0.2574 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6401 0.8613 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4457 -3.3654 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3347 -1.1025 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6825 -1.5653 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4024 -0.4505 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7453 0.7557 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3543 2.1332 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8518 -0.5395 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4821 3.0387 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7838 -0.2101 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6083 3.4689 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2535 0.1902 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 -0.3193 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6615 4.3735 -1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9573 3.0562 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 0.4980 -2.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0102 -0.0117 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5033 0.3970 -2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 -2.0964 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5902 -3.4115 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 -2.5521 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2554 -3.4739 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7671 -3.8302 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6029 -3.9394 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1362 -0.0259 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1462 -1.2308 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6971 -1.4281 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 2.6914 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3080 1.9110 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1561 -2.0274 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5347 3.3815 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6472 -3.3830 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 1.6153 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 0.2809 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5566 -0.6351 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1567 3.8712 -2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2135 5.2886 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6585 4.6636 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4287 3.8987 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6067 2.7690 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9528 2.2015 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7309 0.8163 -3.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0835 -0.0902 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1818 0.6366 -2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 40 1 0 0 0 0
3 14 1 0 0 0 0
3 42 1 0 0 0 0
4 16 1 0 0 0 0
4 43 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 11 2 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone
4.2 InChl
InChI=1S/C23H26O5/c1-13(2)10-11-15-20(25)18(19(24)14-8-6-5-7-9-14)21(26)16-12-17(23(3,4)27)28-22(15)16/h5-10,17,25-27H,11-12H2,1-4H3/t17-/m0/s1
4.3 InChlKey
CPSYTNBTYGUYDI-KRWDZBQOSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C(=C1O)C(=O)C3=CC=CC=C3)O)C[C@H](O2)C(C)(C)O)C
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
