3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
0.6505 0.5649 -0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0360 -1.6676 -1.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4616 -3.8139 -1.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3999 -0.2362 -0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3632 2.1505 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 3.4413 2.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9112 4.8498 -0.5482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 -1.8809 -0.0132 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2572 -2.3368 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 -2.1262 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3848 -1.9256 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8017 -2.3025 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5583 -1.6001 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4349 -2.5239 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7575 -0.2419 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7960 1.7709 0.1261 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0448 0.2344 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0325 2.5529 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8396 -1.7712 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9743 -3.8125 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6381 -2.4822 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2517 1.6858 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1273 -0.6474 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2755 -4.0187 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9185 -2.0075 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4609 2.5987 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2129 -1.7731 2.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 3.3932 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1462 2.5609 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0947 4.1496 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3058 3.3172 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7801 4.1117 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8077 -0.2137 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9596 -0.8050 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2604 -3.4222 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4558 -1.8892 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1630 -1.6247 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1949 -3.1916 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2117 -2.3726 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3335 -0.8358 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8836 1.4681 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 2.8390 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1508 3.4575 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7679 -0.6815 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7107 -2.2148 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8582 -1.9838 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0094 -4.0558 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3582 -4.1930 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7205 -4.3573 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0673 -4.3555 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -4.3709 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2308 -4.5149 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7613 -2.6940 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9320 -1.9046 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3244 -0.6941 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0856 -2.2193 3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7921 1.9611 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3185 -4.2670 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4653 4.7692 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8339 3.2857 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0796 0.3120 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9414 -1.2363 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7663 0.3084 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 4.0423 2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0934 5.3380 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 54 1 0 0 0 0
3 21 1 0 0 0 0
3 58 1 0 0 0 0
4 23 1 0 0 0 0
4 33 1 0 0 0 0
5 22 2 0 0 0 0
6 28 1 0 0 0 0
6 64 1 0 0 0 0
7 32 1 0 0 0 0
7 65 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 15 2 0 0 0 0
13 21 1 0 0 0 0
14 24 1 0 0 0 0
14 27 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 41 1 0 0 0 0
17 22 1 0 0 0 0
17 23 2 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 2 0 0 0 0
23 25 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,22,27-29,31H,1,8-10,13H2,2-5H3/t15-,22+/m1/s1
4.3 InChlKey
XMUPAAIHKAIUSU-QRQCRPRQSA-N
4.4 Canonical SMILES
CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)O
4.5 lsomeric SMILES
CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O
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 |
| 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
