3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 1 0 0 0 0 0999 V2000
0.6232 -1.3133 -0.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5650 1.8635 0.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4712 2.0380 -1.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3400 -1.4689 0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6027 -0.6151 0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4972 1.1054 -0.4409 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1563 -0.2230 -0.8660 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8785 0.6202 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 1.6989 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5873 -0.3361 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8650 -0.7656 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 0.7033 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 1.3280 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 -1.4780 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0021 -1.4940 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5591 0.6160 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2172 0.6108 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1921 -0.7910 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6786 -1.5738 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2908 -0.5253 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1347 -0.3302 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0245 1.0908 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2568 2.6956 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0698 2.4113 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4595 2.2496 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 -2.2968 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9723 -2.5760 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0325 1.4382 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1458 1.1542 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2437 -2.4655 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0655 -0.8298 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8613 0.1991 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 31 1 0 0 0 0
5 20 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 24 1 0 0 0 0
14 19 2 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
16 20 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS,11aS)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol
4.2 InChl
InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1
4.3 InChlKey
QMXOFBXZEKTJIK-LSDHHAIUSA-N
4.4 Canonical SMILES
C1C2(C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O)O
4.5 lsomeric SMILES
C1[C@@]2([C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)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
