3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 41 0 1 0 0 0 0 0999 V2000
-0.2897 -0.2672 -1.9205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 -1.0446 1.6941 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9985 -3.0855 -0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 0.6447 1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2418 2.1374 -0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0003 1.4492 0.9662 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 -1.8842 -0.1072 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4899 -1.2473 -1.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4914 -0.8570 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3279 -2.1762 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 -0.5699 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 0.0157 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 -0.4969 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 -0.7152 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2481 1.0558 -1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6507 0.0256 -1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3994 0.3309 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2664 1.1872 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0010 0.1938 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7556 0.6973 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9275 0.7859 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9987 1.7903 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9098 2.0303 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8253 -2.0071 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 -2.5036 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0323 -3.0096 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6449 -1.3885 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2797 -3.7204 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 1.7251 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5217 -0.0236 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 0.2627 2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 1.1328 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0316 1.5768 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0000 2.6487 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7010 2.5168 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4277 2.8097 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3916 1.2673 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 28 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 18 1 0 0 0 0
5 22 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol
4.2 InChl
InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m0/s1
4.3 InChlKey
LZMRDTLRSDRUSU-DLBZAZTESA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3C(CO2)(C4=CC5=C(C=C4O3)OCO5)O
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)[C@H]3[C@@](CO2)(C4=CC5=C(C=C4O3)OCO5)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
