3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
1.1899 -0.2363 1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 1.3935 -1.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0291 -0.4227 -2.4883 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1206 1.2604 -2.4869 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4215 1.6906 -1.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0620 1.3174 0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 0.6688 3.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 -0.6687 -0.0583 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7041 0.2637 -1.2790 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3132 -0.3586 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5872 -2.1471 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 0.7885 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 0.8586 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 0.7296 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0798 0.2295 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2526 -1.0320 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2347 -2.3375 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8680 1.4517 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8935 1.1998 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 0.2250 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5189 -0.4589 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7055 1.1766 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8232 0.7754 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2043 0.6929 2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8220 -2.9932 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1137 1.6761 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7323 -3.6337 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1562 -3.1487 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1291 0.5618 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0245 0.2601 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0122 -0.8702 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1029 1.0875 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 -2.5751 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 -2.6986 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0174 -1.9731 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1051 -1.9431 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7555 0.1397 -3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0927 2.4051 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4970 -0.1534 3.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2656 -0.9784 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3119 2.3048 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 2.3677 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4188 -4.4862 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2560 -4.0400 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0189 -2.9200 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1812 -2.6368 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9483 -2.7207 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 -4.2064 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 1.5061 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5956 0.7200 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1377 -0.0637 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4635 0.2987 3.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0370 -0.4864 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8668 -1.5476 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8991 -1.4555 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4374 0.6761 -2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1228 1.0739 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8645 2.1421 -1.3246 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 13 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 12 2 0 0 0 0
5 19 1 0 0 0 0
5 49 1 0 0 0 0
6 23 1 0 0 0 0
6 50 1 0 0 0 0
7 24 1 0 0 0 0
7 52 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 12 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 35 1 0 0 0 0
17 25 2 0 0 0 0
17 36 1 0 0 0 0
18 23 2 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5aR,10aS)-1,3,8,10a-tetrahydroxy-2,5a-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
4.2 InChl
InChI=1S/C25H26O7/c1-13(2)5-7-16-18(27)12-20-21(22(16)28)23(29)25(30)24(31-20,10-9-14(3)4)17-8-6-15(26)11-19(17)32-25/h5-6,8-9,11-12,26-28,30H,7,10H2,1-4H3/t24-,25-/m1/s1
4.3 InChlKey
KDTSLDXCGUETMJ-JWQCQUIFSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OC3(C4=C(C=C(C=C4)O)OC3(C2=O)O)CC=C(C)C)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C2=C(C=C1O)O[C@@]3(C4=C(C=C(C=C4)O)O[C@@]3(C2=O)O)CC=C(C)C)O)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
