3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
-1.6122 -0.5516 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6169 -2.5634 -2.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5505 -0.1283 -1.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6234 0.0409 2.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 -1.5221 -0.8150 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5553 -1.5931 -2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5295 -1.1498 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9599 -0.7829 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 -1.4798 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0116 -1.9585 -2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9149 0.0527 -1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4936 -2.0094 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6062 -0.2572 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2654 0.3956 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8440 -1.6664 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2299 -0.4639 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0671 -1.6818 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6589 1.6873 -2.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8616 -2.5995 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8362 0.5089 2.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9766 -0.4562 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7041 -1.1710 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 2.8333 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1594 -2.3276 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7802 1.9866 1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9796 3.9637 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3333 -1.9685 2.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6926 2.7456 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 5.0692 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9624 4.2083 -2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5605 -1.8021 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5598 -1.7124 3.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 2.1331 1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7089 4.2203 1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0325 -2.4987 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5143 -0.6354 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 -2.3552 -2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1663 0.7328 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1926 -2.9460 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6543 -2.2208 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6334 1.6033 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9806 1.8873 -3.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4757 -3.6272 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7453 -2.6270 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3113 0.3926 3.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8616 0.0406 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7722 -1.3307 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4421 2.7196 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3087 -2.4471 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7481 2.4873 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6584 0.8329 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5655 -0.1949 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1357 5.1988 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3450 6.0121 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 4.8575 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4181 4.7556 -3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 4.8148 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 3.2943 -2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3853 -1.7711 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0568 -0.8569 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2662 -2.6148 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8906 -0.6815 3.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3231 -2.3918 4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6447 -1.8650 4.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2628 1.0748 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1485 2.2519 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3071 2.6586 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7264 4.6239 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 4.7626 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2974 4.4186 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 10 2 0 0 0 0
3 16 1 0 0 0 0
3 51 1 0 0 0 0
4 21 1 0 0 0 0
4 52 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 35 1 0 0 0 0
6 10 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 39 1 0 0 0 0
13 20 1 0 0 0 0
13 21 2 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
17 22 2 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 47 1 0 0 0 0
23 26 2 0 0 0 0
23 48 1 0 0 0 0
24 27 2 0 0 0 0
24 49 1 0 0 0 0
25 28 2 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1
4.3 InChlKey
IORSRBKNYXPSDO-NDEPHWFRSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C
4.5 lsomeric SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=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 |
| 槐花 |
flower bud of Japanese pagodatree |
flos Sophorae |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
| 梅花 |
Plum Flower |
Flos Mume |
| 南鹤虱 |
Fructus Carotae |
- |
| 山豆根 |
Vietmese Sophora Root |
Radix Sophorae Tonkinensis |
7. 相关靶点
8. 相关疾病
