3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
-0.7384 0.8862 -0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 -1.5978 -1.7559 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 2.7395 0.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4702 4.0719 0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 0.9085 2.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9123 1.8535 -0.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0303 -2.4991 -0.7140 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3588 -1.4541 -1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 -0.3292 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6313 0.8311 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2746 1.7906 0.2024 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4385 1.8735 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 3.1932 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 -0.4581 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 -1.9114 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4113 0.5751 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 3.1272 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8298 1.7459 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4319 -3.8419 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7828 1.8018 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9000 0.4266 -0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4810 -2.8304 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6259 -3.8964 -2.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5947 1.3602 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3588 2.2607 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 -4.9562 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4052 -0.4872 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6918 -3.3077 1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 1.3774 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7466 2.2776 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2360 -0.1872 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5585 1.8360 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 -3.0013 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8337 -4.2329 2.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7886 1.2059 1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7013 -1.1514 2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8564 -2.6702 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5466 -1.0412 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8666 -1.9408 -2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9895 1.4091 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0912 3.8673 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 3.6189 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -1.6095 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7436 -1.0160 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3853 1.4053 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2068 0.0009 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6279 -3.1255 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5319 -3.5788 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4774 -3.2435 -3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8066 -4.9075 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7454 2.5968 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1319 -4.9369 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0073 -5.9154 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 -2.3494 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0571 -1.5179 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1304 3.4473 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6162 1.0328 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1895 2.6333 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 -3.9208 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7001 -2.5669 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8813 -2.2942 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 -3.7905 3.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8747 -4.4417 3.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2586 -5.1904 2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7617 0.6366 2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9538 1.7130 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7688 1.1772 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1228 1.8134 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2534 -2.1415 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7890 -1.2684 2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4224 -0.7913 3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3164 1.5143 0.4694 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 14 1 0 0 0 0
2 54 1 0 0 0 0
3 18 1 0 0 0 0
3 56 1 0 0 0 0
4 17 2 0 0 0 0
5 24 1 0 0 0 0
5 65 1 0 0 0 0
6 32 1 0 0 0 0
6 72 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
12 18 2 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 2 0 0 0 0
15 22 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
19 23 1 0 0 0 0
19 26 2 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 27 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 28 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 29 1 0 0 0 0
25 30 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 31 2 0 0 0 0
27 55 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 32 2 0 0 0 0
29 57 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
31 35 1 0 0 0 0
31 36 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 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
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C30H36O6/c1-16(2)7-9-19(18(5)6)13-23-28(34)22(11-8-17(3)4)29(35)27-25(33)15-26(36-30(23)27)21-12-10-20(31)14-24(21)32/h7-8,10,12,14,19,26,31-32,34-35H,5,9,11,13,15H2,1-4,6H3/t19-,26+/m1/s1
4.3 InChlKey
CDNAGJNJVFLMRS-BCHFMIIMSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)CC(CC=C(C)C)C(=C)C)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C[C@@H](CC=C(C)C)C(=C)C)O)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 |
7. 相关靶点
8. 相关疾病
