3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
1.6815 1.4609 2.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7048 4.3390 -1.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4835 -2.5712 -0.3309 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5879 -3.0325 -1.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 0.9547 -1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6044 -2.2127 1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8318 -1.2128 0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4331 2.3625 0.5916 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8747 2.8729 0.5553 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5434 1.7053 1.2819 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2349 1.1583 -0.3889 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3735 1.9671 2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5245 0.4309 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3827 0.1458 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4515 3.2542 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1082 0.5297 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6023 -0.4630 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3661 -1.0126 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 -1.6017 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4482 -1.8661 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2394 -0.5618 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2277 1.0359 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4783 0.4506 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4899 -1.1471 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8780 -3.4753 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6093 -0.6409 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3425 2.0716 -2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4110 -2.6674 2.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1958 -2.2744 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3016 3.1464 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9212 3.7674 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 1.9556 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2648 1.5616 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2082 2.8560 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3888 1.2406 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 2.4414 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4912 3.5783 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4687 -0.2647 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5322 -1.2370 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3564 -0.9131 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0655 1.8871 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1059 4.5781 -2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7614 -4.4555 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5465 -3.5803 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3113 2.3399 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6814 1.8147 -2.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9918 2.9469 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6864 -3.5233 2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9952 -1.9075 3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6777 -3.0314 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1928 -2.6249 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4933 -3.1089 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2276 -1.9228 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 42 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,11R,12R,15R)-11-(3,4,5-trimethoxyphenyl)-5,7,14-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl]methanol
4.2 InChl
InChI=1S/C22H24O7/c1-24-18-4-11(5-19(25-2)22(18)26-3)20-12-6-16-17(29-10-28-16)7-13(12)21-14(8-23)15(20)9-27-21/h4-7,14-15,20-21,23H,8-10H2,1-3H3/t14-,15-,20+,21-/m0/s1
4.3 InChlKey
GAPFRQMOPFLDIS-YJPXFSGGSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO)C4=CC5=C(C=C24)OCO5
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3CO[C@H]([C@H]3CO)C4=CC5=C(C=C24)OCO5
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
