3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.9830 1.6656 0.8540 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0645 -1.5639 0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4635 2.1488 -1.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4931 -2.0976 -1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8077 -1.8477 1.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8951 1.9612 1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0032 0.1025 -0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0553 -0.0256 -0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 -0.3804 -0.3277 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6525 0.4530 -0.3529 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4361 0.2991 0.7652 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5145 -0.1998 0.7361 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1500 1.8373 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0892 -1.7560 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9199 0.2459 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 -0.1526 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 -0.7858 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7766 0.8921 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5203 1.2293 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 -1.1544 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8910 1.1810 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9379 -1.1117 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0647 -0.8342 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1408 0.9351 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6632 0.1491 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7216 -0.0669 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5205 1.9107 -2.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6222 -3.1285 -1.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9432 -3.0287 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0106 3.1229 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1219 -0.3821 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1508 0.4309 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2434 -0.1402 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3448 0.2632 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8972 2.4637 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1990 2.3593 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8240 -2.3698 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2377 -2.3001 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2324 -1.5554 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3290 1.6761 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9320 2.0354 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9227 -1.9379 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3819 -0.6528 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2776 -0.7980 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1038 1.0098 -2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5117 1.8128 -3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0106 2.7660 -3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2315 -3.8267 -2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8547 -2.7368 -2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 -3.6998 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9677 -3.5036 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3971 -2.7999 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5944 -3.7249 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4730 2.8733 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6476 3.8453 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0276 3.5762 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 24 1 0 0 0 0
6 30 1 0 0 0 0
7 25 1 0 0 0 0
7 43 1 0 0 0 0
8 26 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
18 24 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 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
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3R,3aS,6R,6aS)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
4.2 InChl
InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m1/s1
4.3 InChlKey
KOWMJRJXZMEZLD-WRMVBYCNSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 小沙冬青 |
Small Piptanthus |
Piptanthus nanus |
7. 相关靶点
8. 相关疾病
