3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
-0.4575 0.8957 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3132 0.6609 -0.7454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7838 3.3918 -0.5521 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 4.3968 1.5266 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2477 -1.1366 -1.8061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0650 -4.2413 0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5617 -0.3546 -2.6441 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8569 -4.9447 2.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4430 -0.9600 -0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7288 -0.5293 -1.2142 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5491 2.9037 0.7693 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8784 0.7829 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4860 1.3729 0.7597 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7766 1.4698 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2219 3.4590 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9494 2.6993 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9054 -0.7378 -2.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 1.3291 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2424 3.2185 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4917 -1.7160 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8114 0.7480 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3451 2.5341 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2516 -0.4672 -1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3106 -2.4443 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4572 -2.0636 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0854 0.4790 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7542 0.4445 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0930 -3.5315 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2397 -3.1508 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3048 -0.0949 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9735 -0.1294 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 -3.8848 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2488 -0.3990 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 -0.4335 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3695 3.2700 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2376 1.0063 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 3.3722 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1562 4.5167 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8196 -0.0570 -3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9008 -1.7605 -2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3467 2.9333 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 3.0381 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4469 -2.1755 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3817 -1.5076 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 0.7164 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5522 0.6520 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6535 4.6735 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9982 -3.4137 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7002 -0.3608 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 -4.9555 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4482 -0.7504 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6286 -5.0393 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9675 -1.0999 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 11 1 0 0 0 0
3 42 1 0 0 0 0
4 19 1 0 0 0 0
4 47 1 0 0 0 0
5 23 2 0 0 0 0
6 28 1 0 0 0 0
6 50 1 0 0 0 0
7 30 1 0 0 0 0
7 51 1 0 0 0 0
8 32 1 0 0 0 0
8 52 1 0 0 0 0
9 33 1 0 0 0 0
9 53 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 21 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
19 22 2 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 41 1 0 0 0 0
24 28 1 0 0 0 0
24 43 1 0 0 0 0
25 29 2 0 0 0 0
25 44 1 0 0 0 0
26 30 1 0 0 0 0
26 45 1 0 0 0 0
27 31 2 0 0 0 0
27 46 1 0 0 0 0
28 32 2 0 0 0 0
29 32 1 0 0 0 0
29 48 1 0 0 0 0
30 33 2 0 0 0 0
31 33 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,10S)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one
4.2 InChl
InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1
4.3 InChlKey
LKCOZWLUAKSRQM-IBUUURQNSA-N
4.4 Canonical SMILES
C1C(C(OC2=C1C(=CC3=C2C(CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)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
