3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-1.3482 -1.0330 1.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4560 -3.6469 -1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4557 -3.9474 1.3524 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4548 0.8468 -0.3551 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1355 2.9950 0.8126 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3555 1.3877 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 -2.5075 -0.4457 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2353 -1.3683 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4805 -2.1960 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 -0.1785 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9401 -2.9149 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2711 0.9141 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1993 1.0030 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 0.0395 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3583 -0.1734 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0417 1.9699 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0947 0.8815 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4357 1.9544 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8806 2.0907 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3577 0.1711 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2688 2.2151 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0058 1.2584 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1329 0.2387 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 -1.0228 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 -1.7928 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3159 -2.1208 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7659 -3.0280 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2561 -2.0877 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 -3.3024 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8883 -1.0095 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6971 -4.3892 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5466 2.8202 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3319 2.8599 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 -0.5762 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 -4.1981 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7602 3.0699 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0837 2.8400 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2091 0.3190 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8679 -0.8209 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 0.7501 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6343 2.1985 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 18 1 0 0 0 0
5 37 1 0 0 0 0
6 22 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,15-triol
4.2 InChl
InChI=1S/C17H18O6/c1-22-16-4-10-7-17(21,8-18)9-23-15-5-11(19)2-3-12(15)13(10)6-14(16)20/h2-6,18-21H,7-9H2,1H3
4.3 InChlKey
MPBIWBGTEYMVRN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CC(COC3=C2C=CC(=C3)O)(CO)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
