3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
0.4677 0.8583 -0.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5556 -1.5674 -0.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2804 4.1041 1.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5259 2.7902 1.1813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4675 0.8966 1.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6565 1.7296 -1.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1876 -2.5146 -0.3718 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7946 -1.4824 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4995 -0.3331 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2850 1.7712 0.1520 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7992 0.8261 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3012 3.1799 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4689 1.8902 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0969 -1.9303 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7327 3.1412 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9513 -3.8752 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8569 -0.4390 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7249 1.7549 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8279 1.7856 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5180 0.6160 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6858 -2.8349 1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 -3.9677 -2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7448 1.3182 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0265 2.1830 -1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5864 -4.9717 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9368 -3.3273 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0661 1.3097 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3476 2.1743 -2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3675 1.7376 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 -3.0569 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3286 -4.2332 2.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5705 0.4672 2.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 -2.6577 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0247 -1.1022 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 -1.9853 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 1.4125 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3132 3.5841 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 3.8610 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8187 -1.6559 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1528 -1.0189 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5762 0.5355 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0117 -3.1034 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 -3.6551 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3260 -3.3297 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0841 -4.9890 -2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2465 2.5146 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4272 -5.9433 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2804 -4.9252 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 0.9816 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4786 -1.4594 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5760 2.5061 -3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9345 3.5208 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 -2.3267 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9227 -2.6673 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3292 -3.9840 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6628 -5.2020 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 -4.4198 3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1461 -3.7865 3.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1661 0.1623 3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0611 -0.4132 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2727 1.2857 2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2317 1.3984 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 50 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 52 1 0 0 0 0
5 23 1 0 0 0 0
5 32 1 0 0 0 0
6 29 1 0 0 0 0
6 62 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 21 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
16 22 1 0 0 0 0
16 25 2 0 0 0 0
17 20 2 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
20 41 1 0 0 0 0
21 26 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-20(28)12-21(29)25-22(30)13-24(32-26(19)25)18-9-8-17(27)11-23(18)31-5/h6,8-9,11-12,16,24,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,24+/m1/s1
4.3 InChlKey
YLTPWCZXKJSORQ-GYCJOSAFSA-N
4.4 Canonical SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C
4.5 lsomeric SMILES
CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 骨碎补 |
rhizome of Heartleaf Dryria |
Rhizoma Dryriae |
| 槐花 |
flower bud of Japanese pagodatree |
flos Sophorae |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
7. 相关靶点
8. 相关疾病
