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
0.2885 0.6751 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9490 -2.3245 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4456 -4.0963 0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3951 -2.3935 0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4376 1.3564 -0.5232 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9642 1.1110 -0.9998 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0607 0.3698 0.3635 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6755 2.4676 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0668 3.3542 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 1.2917 1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 -0.8149 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8461 2.6330 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5437 0.2970 -2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7256 -0.6155 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6066 -2.1060 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6054 3.4987 2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6040 -0.0591 -3.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1444 -1.7039 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8283 -0.0890 -2.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7359 -3.1951 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 -2.9981 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5961 -1.4688 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0261 -0.0553 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0648 0.8797 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4422 0.3135 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0198 0.3437 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 0.6349 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3616 0.6939 -1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5540 0.9850 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1287 1.0145 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9260 1.3407 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0946 0.0297 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6149 2.9910 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7442 2.3378 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1046 3.7518 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7318 4.2121 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 0.8200 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 4.1274 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4681 4.1480 2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 2.9093 3.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2099 0.8479 -3.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0954 -0.6504 -4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7634 -0.6475 -2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2307 -0.6780 -2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5155 0.1669 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1425 -4.1962 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 1.9370 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3198 -1.6854 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1012 -4.8926 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4353 0.0957 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7791 0.6158 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7975 0.7130 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1465 1.2336 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6674 1.3247 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 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 49 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 11 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 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 2 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 18 2 0 0 0 0
15 20 1 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 1 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 2 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 47 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)-8-[(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(28)23-24(29)19(12-30-25(22)23)15-5-7-16(26)8-6-15/h5-8,10-12,17-18,26-28H,1,4,9H2,2-3H3/t17-,18+/m0/s1
4.3 InChlKey
LRYZMDSDXSWBMU-ZWKOTPCHSA-N
4.4 Canonical SMILES
CC1=CC(C(CC1)C(=C)C)C2=C(C=C(C3=C2OC=C(C3=O)C4=CC=C(C=C4)O)O)O
4.5 lsomeric SMILES
CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C3=C2OC=C(C3=O)C4=CC=C(C=C4)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
7. 相关靶点
8. 相关疾病
