3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
0.6486 -2.1814 0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4828 -1.1963 0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 1.4182 0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2381 -0.8532 -0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 -2.8727 0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2086 0.4946 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 0.1730 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3983 2.9374 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6312 1.8378 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 2.5846 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 1.1687 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1578 -0.5319 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 -1.1524 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9979 2.1346 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 0.8145 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5228 -0.2271 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9383 1.1048 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7262 -1.9510 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9544 -1.5140 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9180 -0.5203 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9604 -1.6679 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0195 3.8662 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5591 3.1263 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4992 3.2978 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 2.6931 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3225 3.1716 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 1.5828 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 -2.5554 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3630 2.3858 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7647 -0.0445 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5327 -2.5835 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1372 -1.8927 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6226 -0.9226 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 20 1 0 0 0 0
4 30 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 20 2 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,13-dihydroxy-5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-3-one
4.2 InChl
InChI=1S/C16H12O5/c1-20-15-10(18)5-8-3-2-7-4-9(17)6-11-12(7)13(8)14(15)16(19)21-11/h4-6,17-18H,2-3H2,1H3
4.3 InChlKey
BGZXWSDKPBSMNY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2CCC3=C4C2=C1C(=O)OC4=CC(=C3)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
