3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
1.2202 0.6180 1.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4343 0.5919 2.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8448 -2.6137 0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9555 3.0343 -1.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8146 -0.4672 -2.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8919 1.3976 -0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 -4.2205 -0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0933 -1.3566 0.8918 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6100 -0.6239 2.0444 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9282 -1.5923 -0.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3676 -0.6247 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 -0.3591 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4199 -0.2963 3.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 0.6566 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 0.2857 1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0297 -0.8790 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6224 1.7969 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 -0.2418 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1248 0.9707 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 1.8677 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2059 -0.2029 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1872 0.8773 -2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7487 0.7281 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 3.0041 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 -3.8852 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7662 3.7159 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5423 -4.8429 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4223 0.3264 -3.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3795 2.3348 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4230 -2.3336 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3920 -1.2584 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4371 -1.8838 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8958 -1.2020 3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0672 0.2151 3.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6453 -1.6170 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 -1.0389 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5037 1.6729 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7005 0.9661 -3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6492 3.3148 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2616 4.6736 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 -4.7897 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2595 -5.8615 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 -4.6079 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9972 -0.0005 -4.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3571 0.1897 -3.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6361 1.3841 -3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2888 2.7792 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6706 3.1542 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6678 1.8423 1.4264 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 13 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 24 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 27 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-yl) acetate
4.2 InChl
InChI=1S/C22H20O7/c1-11(23)28-22-13-4-5-15-12(6-7-26-15)21(13)29-19-10-27-16-9-18(25-3)17(24-2)8-14(16)20(19)22/h4-9,19-20,22H,10H2,1-3H3
4.3 InChlKey
DUWADQUXPNOAOS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1C2C(COC3=CC(=C(C=C23)OC)OC)OC4=C1C=CC5=C4C=CO5
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
