3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 0 0 0 0 0 0999 V2000
0.0697 1.5410 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0615 -1.9427 0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0065 -0.8015 0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0474 -3.0728 0.1666 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8746 1.9584 0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2903 0.3247 -0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 -0.7183 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3826 -0.3134 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 0.4387 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 1.0831 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1421 0.5180 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8038 -0.7197 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6314 -0.9577 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6413 -2.0023 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4994 1.8832 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 -0.1761 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8850 1.6927 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7274 1.2181 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1914 -0.8045 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2808 1.6174 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9297 0.3765 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6158 -1.1429 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 -2.0412 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4280 2.9641 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4019 2.6653 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6897 -1.7688 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8568 2.5383 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6430 2.9021 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5754 -1.6236 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7979 -0.2461 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9868 -1.8456 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6392 1.2316 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 14 2 0 0 0 0
5 18 1 0 0 0 0
5 28 1 0 0 0 0
6 21 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
10 15 2 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
16 18 2 0 0 0 0
17 20 2 0 0 0 0
17 25 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 27 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,9-dihydroxy-8-methoxy-[1]benzofuro[3,2-c]chromen-6-one
4.2 InChl
InChI=1S/C16H10O6/c1-20-13-5-9-12(6-10(13)18)21-15-8-3-2-7(17)4-11(8)22-16(19)14(9)15/h2-6,17-18H,1H3
4.3 InChlKey
MQORJFLPGOCLDS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O)O
4.5 lsomeric SMILES
-
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
