3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
0.6557 -1.1944 1.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 1.8319 -1.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4614 2.0546 -1.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9091 -0.9763 1.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2369 -0.9912 0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 -0.9534 -0.4937 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2285 -0.3113 0.6242 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5010 -1.2747 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2038 -0.0146 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9959 0.6870 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3301 0.8430 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9568 0.3088 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4672 -2.2002 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7068 -0.1698 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 1.3558 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0358 1.8797 2.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 -2.1875 -2.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4514 0.4057 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2057 -3.2641 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8917 1.9290 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3592 1.4522 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7840 -0.0795 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9528 0.5887 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6971 1.5803 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3366 0.1753 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2429 1.0927 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7410 -1.1340 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5536 0.7008 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0517 -1.5261 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9580 -0.6086 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2478 -0.2580 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9598 -1.0923 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1154 -1.7341 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 -2.0002 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5410 0.5878 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1005 -0.3204 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4133 1.3099 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7427 1.4033 2.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 2.4768 2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5896 2.5656 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4424 -1.3817 -2.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0576 -2.0340 -3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6932 -3.1282 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 -4.1570 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 -3.2829 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9574 2.7450 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2592 -1.4714 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1303 2.5531 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4631 2.1331 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9456 2.1164 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0494 -1.8613 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2547 1.4195 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3546 -2.5489 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3418 -1.9279 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 47 1 0 0 0 0
2 15 1 0 0 0 0
2 48 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 22 2 0 0 0 0
5 30 1 0 0 0 0
5 54 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 2 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 18 1 0 0 0 0
15 20 2 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]chromen-4-one
4.2 InChl
InChI=1S/C25H24O5/c1-13(2)17-9-4-14(3)10-18(17)22-20(27)11-21-23(25(22)29)24(28)19(12-30-21)15-5-7-16(26)8-6-15/h5-8,10-12,17-18,26-27,29H,1,4,9H2,2-3H3/t17-,18+/m0/s1
4.3 InChlKey
PDENUVXFZOTRIJ-ZWKOTPCHSA-N
4.4 Canonical SMILES
CC1=CC(C(CC1)C(=C)C)C2=C(C3=C(C=C2O)OC=C(C3=O)C4=CC=C(C=C4)O)O
4.5 lsomeric SMILES
CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C3=C(C=C2O)OC=C(C3=O)C4=CC=C(C=C4)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
7. 相关靶点
8. 相关疾病
