3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 35 0 0 0 0 0 0 0999 V2000
-0.1196 1.3257 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2293 -2.0910 -0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 -1.0848 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 1.3231 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2805 0.3743 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0294 -0.9289 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3473 -0.5956 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7050 0.2588 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 0.8090 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7753 -2.2059 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 0.3721 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5566 -1.3185 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8327 -0.8501 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7232 -0.5677 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5640 1.5648 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 0.8100 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8241 1.5836 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2282 -0.8439 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7784 0.1180 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2194 1.5778 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9188 0.3692 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5110 -2.7906 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 -2.7976 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5762 -2.4024 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 2.6465 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 2.5330 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7731 -1.7848 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4184 0.1158 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4160 0.1184 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7589 2.5214 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5995 -0.5445 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
5 21 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 11 1 0 0 0 0
9 15 2 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
17 20 2 0 0 0 0
17 26 1 0 0 0 0
18 21 2 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-16-ol
4.2 InChl
InChI=1S/C16H10O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,17H,6-7H2
4.3 InChlKey
XCDMHEXDCIXKLK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5
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
