3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 49 0 1 0 0 0 0 0999 V2000
-2.5122 -1.2251 -2.1849 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 -0.3151 -1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0109 -1.6244 0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6097 1.6862 -0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8523 -0.9034 -0.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0821 0.2359 -1.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6299 1.1830 1.4171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4660 -1.8090 -1.3937 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5866 -0.8633 -0.6318 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9057 -1.9506 -1.0067 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4805 -1.1240 0.1026 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3681 0.2876 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2505 0.5599 -0.8622 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7199 0.1665 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9760 -0.2577 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2392 1.1385 -1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 1.4978 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 -1.2865 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3543 1.9071 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3153 -0.0091 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 0.9852 -0.2433 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3438 1.2563 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3320 2.5779 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6557 2.4526 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8635 -2.0335 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9027 -0.7674 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1777 -1.7651 2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9452 -2.6654 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3850 -2.9116 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4489 -1.7015 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7111 1.8212 -2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 0.3441 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 2.3582 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 2.7265 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7388 1.5996 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8051 3.5145 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2989 -1.7675 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1398 3.2971 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3136 -2.8279 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9383 -0.5950 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6467 -2.3471 2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5980 -0.4693 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8791 2.0298 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 11 1 0 0 0 0
5 37 1 0 0 0 0
6 21 1 0 0 0 0
6 42 1 0 0 0 0
7 22 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 22 2 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 23 1 0 0 0 0
18 25 2 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 38 1 0 0 0 0
25 27 1 0 0 0 0
25 39 1 0 0 0 0
26 27 2 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4R,5R,12R,15S)-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,7,15-triol
4.2 InChl
InChI=1S/C20H16O7/c21-9-6-7-19-14-8(9)2-1-3-11(14)26-20(27-19)15-12(25-19)5-4-10(22)13(15)16(23)17-18(20)24-17/h1-5,9,16-18,21-23H,6-7H2/t9-,16+,17+,18+,19+,20-/m0/s1
4.3 InChlKey
LDAZRCIVNCIMFP-YIHIMSTHSA-N
4.4 Canonical SMILES
C1C[C@]23C4=C([C@H]1O)C=CC=C4O[C@@]5(O2)[C@H]6[C@H](O6)[C@@H](C7=C(C=CC(=C57)O3)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
