3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 77 0 1 0 0 0 0 0999 V2000
3.9508 0.3226 0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 2.5554 1.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6269 0.3182 -2.9693 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3516 2.4183 -2.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2212 -2.9038 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0671 -1.1910 1.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6840 1.0286 1.1224 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6657 0.5866 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5916 1.4222 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1503 -0.1904 1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3374 1.9806 2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4841 1.7460 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3305 0.4164 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6614 2.1754 2.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0824 1.3701 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 0.7117 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8048 0.8938 1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0730 2.3675 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3485 -0.0227 -2.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 -0.9689 2.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 1.7047 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4396 1.1272 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6298 -2.2404 2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4416 -1.5125 -2.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6464 0.9127 -1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5112 -2.2853 -2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8733 -3.0481 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7731 -2.9701 2.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8230 0.3495 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8081 -1.6634 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5423 -3.7846 -2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9859 -1.0317 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7487 1.2091 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0745 -1.5531 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8374 0.6877 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0003 -0.6935 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9668 -0.2447 1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 0.1385 2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5046 -0.7995 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 2.5219 2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0866 2.8902 2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4832 0.3477 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4895 0.1803 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3667 1.6994 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7198 1.8399 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6422 3.2093 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2429 2.7853 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0885 0.3589 -3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3047 0.4579 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8431 -0.4563 3.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1476 0.1723 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6949 1.8190 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 -2.0183 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2985 0.5420 -3.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3782 0.2421 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9371 1.8582 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0982 -3.6455 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5532 -3.7375 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 -2.4481 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4137 -3.8743 3.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2757 -2.3489 3.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5173 -3.2556 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8651 -1.6542 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6540 -2.2539 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9755 -0.6525 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2784 -4.1078 -2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5686 -4.1894 -2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8051 -4.2205 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2619 -1.7003 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6303 2.2869 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5155 1.4147 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4878 -3.3382 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7536 -0.8141 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4755 0.3668 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4578 0.3627 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 12 2 0 0 0 0
3 16 1 0 0 0 0
3 54 1 0 0 0 0
4 21 2 0 0 0 0
5 34 1 0 0 0 0
5 72 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 20 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 14 2 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 21 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 24 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 2 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 26 2 0 0 0 0
24 53 1 0 0 0 0
25 29 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 34 1 0 0 0 0
32 69 1 0 0 0 0
33 35 2 0 0 0 0
33 70 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 71 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-6-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)chromen-5-one
4.2 InChl
InChI=1S/C31H38O6/c1-19(2)8-11-22-27(34)26(23(32)12-9-21-10-13-25(36-7)24(33)18-21)28(35)31(15-14-20(3)4)17-16-30(5,6)37-29(22)31/h8,10,13-14,16-18,33-34H,9,11-12,15H2,1-7H3
4.3 InChlKey
ZENXIXUHFOLCLO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(C=CC(O2)(C)C)(C(=O)C(=C1O)C(=O)CCC3=CC(=C(C=C3)OC)O)CC=C(C)C)C
4.5 lsomeric SMILES
-
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
