3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
0.2275 0.7636 -0.5213 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 -1.1854 -0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1946 3.1152 0.9688 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9693 3.9621 0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 4.1118 1.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3051 0.5313 1.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0364 0.9100 -1.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3463 -2.5069 -0.3595 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7378 -1.4088 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0729 -2.0725 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3697 -0.1996 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2000 -3.8822 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5815 0.8727 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 1.9909 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7542 -0.1481 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 -3.0420 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1519 -4.0754 -2.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5632 2.0463 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3495 0.9728 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3228 3.1067 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5813 1.8171 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9927 -4.9031 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4838 -3.6713 1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 2.9464 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0118 1.5707 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 -3.5212 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -4.6209 2.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8167 0.9401 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5639 1.9786 -1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1683 0.7181 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9153 1.7568 -1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7176 1.1265 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1581 -2.5730 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8553 -1.1092 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4054 -1.8204 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 -1.8798 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2670 -1.1378 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 -3.2348 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 -3.8810 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3282 -3.3986 -2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1517 -5.0965 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4292 1.0083 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7545 -4.7833 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8987 -5.8842 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0375 -2.0110 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 -3.1896 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5828 -2.7961 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9594 -4.4826 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 -5.6202 2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 -4.2739 3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7555 -4.7137 3.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5530 3.7980 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9525 2.4706 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8910 3.7328 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7949 0.2263 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3376 2.0769 -2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0085 0.1058 2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4386 0.4638 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 45 1 0 0 0 0
3 18 1 0 0 0 0
3 52 1 0 0 0 0
4 24 1 0 0 0 0
4 54 1 0 0 0 0
5 20 2 0 0 0 0
6 28 1 0 0 0 0
6 57 1 0 0 0 0
7 32 1 0 0 0 0
7 58 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 22 2 0 0 0 0
13 14 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 19 2 0 0 0 0
16 23 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]chromen-4-one
4.2 InChl
InChI=1S/C25H26O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,26-29,31H,3,6,9H2,1-2,4H3/t14-/m1/s1
4.3 InChlKey
WAAPHYJTKSTXSX-CQSZACIVSA-N
4.4 Canonical SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
4.5 lsomeric SMILES
CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)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 |
| 京大戟 |
Peking Euphorbia Root |
Radix Euphorbiae Pekinensis |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
7. 相关靶点
8. 相关疾病
