3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-0.1954 -0.1180 0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7724 3.2975 -0.5745 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9213 3.4960 -0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2766 2.4060 -0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4475 -2.2215 0.6372 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 0.2572 -2.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0219 0.0907 0.9033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5393 0.9100 -0.2765 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0754 2.3024 0.1548 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5548 0.0082 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2028 1.2122 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3999 2.4395 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 0.6879 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3071 -1.1465 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5961 1.2591 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -2.4396 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6984 -1.1019 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3410 0.0975 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9070 0.3729 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 0.8023 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9842 -3.0816 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2555 0.1721 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 0.6011 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7062 0.2860 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3108 -3.4094 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8894 -4.0503 -1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 -3.1298 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3620 0.7848 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2057 2.4815 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 -2.2750 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3470 -3.1670 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4255 0.1355 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7761 1.0341 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 4.1626 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6683 -3.3140 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9561 -0.0737 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1533 0.6885 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 3.1454 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 -1.9991 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2416 0.0320 -2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6401 -3.3962 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1181 -4.2478 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 -5.0046 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 -2.4270 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 -2.6982 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5985 -4.0663 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4974 -0.1184 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 12 2 0 0 0 0
4 15 1 0 0 0 0
4 38 1 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
6 19 1 0 0 0 0
6 40 1 0 0 0 0
7 24 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 21 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
18 32 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 33 1 0 0 0 0
21 25 2 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H20O7/c1-9(2)3-5-11-14(23)8-15(24)16-17(25)18(26)20(27-19(11)16)12-6-4-10(21)7-13(12)22/h3-4,6-8,18,20-24,26H,5H2,1-2H3/t18-,20+/m0/s1
4.3 InChlKey
ZSCDUCZBAJYISP-AZUAARDMSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)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
7. 相关靶点
8. 相关疾病
