3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
3.1902 -0.4041 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2810 -0.6313 -0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8966 -0.1806 2.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3177 2.1871 0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9007 5.6508 0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2373 4.2633 0.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6098 -4.8543 1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4316 -2.5066 0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9690 5.1923 -1.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7069 5.4202 0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7611 -4.0253 -2.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0276 -5.3038 -0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9585 -0.0064 0.1929 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8087 -0.5981 1.6005 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8654 0.6782 -0.6191 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8621 1.5078 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7577 0.8782 0.6091 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8025 -2.1229 1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 2.1856 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 1.6575 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8942 -0.1407 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8509 -2.6140 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5754 1.3609 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3906 -1.5027 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 -1.7444 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6492 3.5871 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1362 -1.6682 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0629 2.2045 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9995 2.8673 -1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8582 4.2846 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 3.5937 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2057 -3.9699 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5661 4.4174 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1922 -2.6294 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 4.1010 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4544 -2.2167 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6750 -2.9457 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1799 -4.4425 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8068 -3.5653 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7357 -3.9032 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4759 -4.0613 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1766 -0.4044 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8929 -0.2564 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 0.7832 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1745 0.7515 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8243 -2.4636 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9783 -2.5511 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6598 0.1671 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3779 -0.1545 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 0.4354 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 1.6794 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7128 2.7625 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7576 -0.5614 3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9393 -1.5288 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8836 2.2698 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6911 -3.0642 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4573 -5.4938 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3561 -4.7778 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0389 6.0261 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9628 3.6204 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 -5.7407 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8350 -3.3879 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5183 5.9815 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0873 -3.2833 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1376 -5.2268 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 25 1 0 0 0 0
2 15 1 0 0 0 0
2 27 1 0 0 0 0
3 14 1 0 0 0 0
3 53 1 0 0 0 0
4 17 1 0 0 0 0
4 55 1 0 0 0 0
5 30 1 0 0 0 0
5 59 1 0 0 0 0
6 31 1 0 0 0 0
6 60 1 0 0 0 0
7 32 1 0 0 0 0
7 61 1 0 0 0 0
8 34 1 0 0 0 0
8 62 1 0 0 0 0
9 35 1 0 0 0 0
9 63 1 0 0 0 0
10 33 2 0 0 0 0
11 39 1 0 0 0 0
11 64 1 0 0 0 0
12 41 1 0 0 0 0
12 65 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 28 2 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
19 26 2 0 0 0 0
20 23 2 0 0 0 0
20 29 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 25 1 0 0 0 0
22 32 2 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 34 2 0 0 0 0
25 36 2 0 0 0 0
26 30 1 0 0 0 0
26 33 1 0 0 0 0
27 37 2 0 0 0 0
28 31 1 0 0 0 0
28 51 1 0 0 0 0
29 35 2 0 0 0 0
29 52 1 0 0 0 0
30 31 2 0 0 0 0
32 38 1 0 0 0 0
33 35 1 0 0 0 0
34 40 1 0 0 0 0
36 39 1 0 0 0 0
36 54 1 0 0 0 0
37 41 1 0 0 0 0
37 56 1 0 0 0 0
38 39 2 0 0 0 0
38 57 1 0 0 0 0
40 41 2 0 0 0 0
40 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4,6-trihydroxy-8-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
4.2 InChl
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22+,28+,29+/m0/s1
4.3 InChlKey
IPMYMEWFZKHGAX-XDPYCTQPSA-N
4.4 Canonical SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O
4.5 lsomeric SMILES
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)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
