3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 0 0 0 0 0 0999 V2000
-1.5772 0.0119 -0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5921 -0.8397 -1.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4198 2.4111 1.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9971 -1.9573 -0.5863 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8281 -3.2129 -1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4626 -1.0492 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6613 -1.8960 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4243 0.0073 -1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9375 0.0395 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0055 -1.1241 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4852 1.1989 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7662 -1.0270 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2361 -0.9095 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2745 -1.9658 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0375 -0.0627 -1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5145 -2.8860 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0206 1.0706 -2.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6054 2.3490 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6954 -2.2166 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1620 -2.2381 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8627 1.2866 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1459 -0.9433 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6910 0.2178 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 -2.2377 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6659 2.4638 -2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8312 2.1031 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2935 -1.9726 2.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3488 3.2595 -1.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4954 2.1086 2.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3011 -1.3215 3.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9915 -2.3214 3.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9356 4.6434 -1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6328 2.7824 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 1.8543 3.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4213 2.3740 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8280 -2.7332 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4013 0.6450 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0858 -3.4734 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 -3.6390 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6318 0.9412 -3.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1030 0.9641 -2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9854 2.6066 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1977 3.2583 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2250 -3.0956 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7653 0.2838 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4513 -1.9811 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7428 2.8603 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 1.9126 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9741 -1.7296 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3825 2.2891 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5085 -2.7061 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5496 -1.9847 4.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2298 -1.0906 2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9044 -0.3840 3.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2115 -2.6869 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5828 -1.4345 3.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1606 -3.0898 3.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 5.3739 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9854 4.9339 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8115 4.6975 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4488 3.4637 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5335 2.7799 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9461 1.7810 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 0.9726 3.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8307 2.7160 3.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 1.6773 4.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9030 3.3491 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 1.6134 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 2.3614 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 49 1 0 0 0 0
3 21 1 0 0 0 0
3 50 1 0 0 0 0
4 22 1 0 0 0 0
4 51 1 0 0 0 0
5 20 2 0 0 0 0
6 10 1 0 0 0 0
6 14 2 0 0 0 0
6 15 1 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 15 2 0 0 0 0
8 17 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 19 2 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
12 20 1 0 0 0 0
12 22 2 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 24 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 25 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 26 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
23 45 1 0 0 0 0
24 27 2 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C30H34O5/c1-17(2)7-10-20-13-22(14-21(29(20)34)11-8-18(3)4)27-16-26(33)28-25(32)15-24(31)23(30(28)35-27)12-9-19(5)6/h7-9,13-16,31-32,34H,10-12H2,1-6H3
4.3 InChlKey
KLCBLFWSNMJRFR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2=CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)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
