3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-0.2578 0.5462 0.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6547 -1.0560 -2.6247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 3.3681 1.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2351 -2.0525 0.9438 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4651 2.3405 -0.8157 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 3.7478 -0.7654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5252 2.0043 -1.8885 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9075 1.6152 1.4460 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8462 -2.8480 0.4776 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3786 -2.1894 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4546 -1.8641 1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 -2.9968 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0875 -2.3306 -2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2349 -0.7312 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 0.4641 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5254 -4.2071 1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4271 1.5090 0.0057 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3361 1.5109 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2150 2.8947 0.1149 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5978 -0.8892 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6663 2.7996 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 -3.1823 -3.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3058 -2.1219 -1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 1.3542 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8974 1.5398 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4830 -4.2743 2.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3276 0.1495 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 -5.3233 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8722 1.7862 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 1.3184 1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2199 1.8117 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6179 1.3438 2.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 1.5904 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5608 2.3723 -2.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 -3.0045 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1684 -2.0022 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0802 -1.2333 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6725 -1.4657 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1203 -2.4108 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2229 -3.9932 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0812 -3.1395 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 1.1482 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2999 3.6122 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 -3.2899 -4.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8104 -4.1808 -3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 -2.7048 -3.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0965 -1.4078 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6404 -3.0634 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1412 -1.6958 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4636 -3.9327 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1708 -3.6495 3.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6080 -5.2942 2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3906 0.0283 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4019 -0.6377 -3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8568 -5.2932 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 -6.2946 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5304 1.1330 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5285 4.2828 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1727 -1.9785 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9806 2.0031 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 1.1725 3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0384 3.3119 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1808 1.5415 -2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5729 2.3210 -2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 2.1507 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4418 1.7984 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 54 1 0 0 0 0
3 19 1 0 0 0 0
3 58 1 0 0 0 0
4 20 1 0 0 0 0
4 59 1 0 0 0 0
5 24 1 0 0 0 0
5 34 1 0 0 0 0
6 21 2 0 0 0 0
7 29 1 0 0 0 0
7 65 1 0 0 0 0
8 33 1 0 0 0 0
8 66 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
16 26 1 0 0 0 0
16 28 2 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 24 2 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 27 2 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C26H32O8/c1-13(2)14(8-9-26(3,4)32)10-17-19(29)12-20(33-5)21-22(30)23(31)25(34-24(17)21)16-7-6-15(27)11-18(16)28/h6-7,11-12,14,23,25,27-29,31-32H,1,8-10H2,2-5H3/t14-,23-,25-/m1/s1
4.3 InChlKey
YWHHRFNOJTVNBI-LBEFLKDASA-N
4.4 Canonical SMILES
CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O
4.5 lsomeric SMILES
CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)[C@H]([C@H](O2)C3=C(C=C(C=C3)O)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
