3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
2.1696 0.0350 -1.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8236 1.0415 1.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4495 -0.3861 2.4955 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 1.9919 2.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6903 3.2835 1.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0921 -0.8066 -0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0546 2.4752 -3.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4908 -0.6039 0.0584 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5568 0.3471 1.2748 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9586 -0.8831 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6253 -1.8487 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 0.1284 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4511 1.3801 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 1.6437 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1733 0.9647 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6439 -1.8852 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 -1.4888 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0312 0.1904 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0413 -1.8525 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8699 -1.9014 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2523 2.5935 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 1.2564 -2.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7297 -0.8204 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3038 -1.5219 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8688 2.8678 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 2.2023 -2.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6690 -2.8245 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1645 -2.7395 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5585 -2.3111 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6141 -2.1537 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9473 -1.6946 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5936 -2.4012 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1016 -0.1676 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0310 0.4933 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1345 1.4202 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0874 2.0417 1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1366 1.9341 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7551 -2.5125 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9567 -2.4325 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 -2.6716 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0416 -0.8835 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3325 0.2540 3.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5530 0.9915 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5911 -2.6341 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8862 0.7353 -3.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 -1.0002 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3384 -0.8004 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 3.6043 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4994 -2.7319 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2302 -2.5877 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6249 -3.8660 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7346 -3.2749 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1869 -3.4619 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2828 2.9380 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4116 -1.5764 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6965 -2.1012 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6476 1.9230 -4.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7656 -2.1260 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0772 -2.1003 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0695 0.0658 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1606 0.2239 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9286 -1.5065 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2648 -3.2280 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5994 -2.6494 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9987 0.1733 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0873 1.7876 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1673 1.6855 2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1934 3.1311 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7407 2.8439 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4940 1.2069 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1157 2.1835 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 9 1 0 0 0 0
3 42 1 0 0 0 0
4 13 2 0 0 0 0
5 21 1 0 0 0 0
5 54 1 0 0 0 0
6 23 1 0 0 0 0
6 55 1 0 0 0 0
7 26 1 0 0 0 0
7 57 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 21 2 0 0 0 0
15 22 2 0 0 0 0
16 19 2 0 0 0 0
16 40 1 0 0 0 0
17 20 2 0 0 0 0
17 41 1 0 0 0 0
18 23 2 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 27 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 45 1 0 0 0 0
24 28 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 35 2 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,8,10a-tetrahydroxy-5a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-[1]benzofuro[3,2-b]chromen-11-one
4.2 InChl
InChI=1S/C30H34O7/c1-18(2)7-5-8-19(3)9-6-10-20(4)13-14-29-23-12-11-21(31)16-25(23)37-30(29,35)28(34)27-24(33)15-22(32)17-26(27)36-29/h7,9,11-13,15-17,31-33,35H,5-6,8,10,14H2,1-4H3/b19-9+,20-13+
4.3 InChlKey
CPWWQVCCRBAKMX-KGEPYIRSSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=CCC12C3=C(C=C(C=C3)O)OC1(C(=O)C4=C(C=C(C=C4O2)O)O)O)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC/C(=C/CC12C3=C(C=C(C=C3)O)OC1(C(=O)C4=C(C=C(C=C4O2)O)O)O)/C)/C)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
