3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
1.0076 -1.2297 0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1520 1.9254 0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6103 -1.4501 -1.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8620 -1.7630 0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0154 0.6026 -0.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0059 0.2666 -0.9902 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 0.8576 -0.4524 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6067 -0.0148 -0.5828 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4150 0.1541 0.6504 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5461 0.5554 0.4883 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0732 -1.3968 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 2.1960 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9080 0.2710 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0023 0.4755 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5840 -0.6514 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7747 -0.6173 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 1.3014 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5785 1.4939 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9632 -0.5438 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1194 -0.6914 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 1.4091 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9232 1.4199 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6684 0.4865 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6937 0.3272 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1080 -2.6233 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 -2.7604 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1824 0.9233 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0548 0.0378 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1560 0.5380 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4097 0.0519 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -2.0710 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3394 -1.8627 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 2.8077 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2659 2.7713 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0484 -1.4539 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 -1.3790 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1017 2.0273 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9964 2.3497 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5380 2.2141 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3642 2.2155 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3121 -0.0914 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3840 -0.5547 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2822 -3.2127 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8146 -2.3630 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6297 -3.2265 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8543 -2.3626 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3949 -3.2430 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9383 -3.5365 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 12 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 26 1 0 0 0 0
5 23 1 0 0 0 0
5 41 1 0 0 0 0
6 24 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3
4.3 InChlKey
HGXBRUKMWQGOIE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 天葵子 |
Muskroot-like Semiaquilegia Root |
Radix Semiaquilegiae |
7. 相关靶点
8. 相关疾病
