3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
3.9415 -1.1423 0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8309 0.8892 0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7012 -0.7548 -2.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7597 1.6734 -1.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8247 -1.2045 1.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6073 2.6904 0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3059 -2.2816 -0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1076 3.0647 0.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0211 -2.6558 -0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1935 -3.1556 0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7442 -0.4805 -0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7194 3.5647 0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0517 -0.3391 -0.8462 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0078 0.6401 -0.2967 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1743 -1.5677 0.0556 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6946 -0.0661 0.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8033 -2.1444 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2505 0.2936 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 0.7065 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6627 0.1152 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 -0.7974 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7369 1.5765 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6254 1.8011 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9910 -0.5924 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 1.2062 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1763 -1.1677 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9208 -2.1712 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5388 -1.3924 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9923 2.5800 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9043 1.0012 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4032 -0.2977 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8703 3.9794 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7835 -3.5709 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0111 0.1856 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4091 1.1152 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7743 -2.3492 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2504 -0.4394 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3224 -2.5925 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9055 -2.9220 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6335 -1.4647 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4036 -1.3483 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0834 2.2609 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7055 -0.8628 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5951 1.8405 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7332 3.4695 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7437 4.6331 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 4.6030 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9144 -1.4344 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6564 -4.2249 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6460 -3.0613 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9144 -4.1940 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 22 1 0 0 0 0
6 29 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 23 1 0 0 0 0
8 32 1 0 0 0 0
9 28 1 0 0 0 0
9 33 1 0 0 0 0
10 27 2 0 0 0 0
11 31 1 0 0 0 0
11 48 1 0 0 0 0
12 29 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 26 2 0 0 0 0
21 24 2 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
24 40 1 0 0 0 0
25 29 1 0 0 0 0
25 30 2 0 0 0 0
26 28 1 0 0 0 0
28 31 2 0 0 0 0
30 31 1 0 0 0 0
30 44 1 0 0 0 0
32 45 1 0 0 0 0
32 46 1 0 0 0 0
32 47 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-7,14-dimethoxy-13-(3,4,5-trihydroxyoxan-2-yl)oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
4.2 InChl
InChI=1S/C21H18O12/c1-28-15-8(22)3-6-11-12-7(20(27)32-17(11)15)4-10(16(29-2)18(12)33-19(6)26)31-21-14(25)13(24)9(23)5-30-21/h3-4,9,13-14,21-25H,5H2,1-2H3
4.3 InChlKey
UDWUZPSSUIWBKB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)OC5C(C(C(CO5)O)O)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
