3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 42 0 1 0 0 0 0 0999 V2000
-4.7628 0.5476 0.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6828 -1.2063 -0.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0222 1.6688 -0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6160 -3.1331 0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5802 0.1235 0.4677 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7660 3.1134 -0.5538 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2679 2.1267 -0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 1.1010 -0.6476 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1242 0.1706 -0.4408 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8180 0.1507 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1517 2.2044 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9419 1.5182 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 -1.1312 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4532 0.3627 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 -0.6982 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 -2.2203 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 -0.4025 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 -1.9966 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 -1.5107 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3103 0.8497 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3747 1.9668 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9933 -0.9277 1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 1.0977 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 -3.7752 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8390 1.4588 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8642 0.2811 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2454 2.6850 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7798 2.9774 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2857 0.9940 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5716 2.2128 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9205 -3.2220 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3716 -2.2211 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1296 -2.0340 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7253 -0.5281 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7572 -1.6972 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1964 -4.3616 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3681 -3.0533 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8493 -4.4550 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 21 2 0 0 0 0
7 23 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 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7R)-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,9,11,13(18)-tetraene-17,19-dione
4.2 InChl
InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1
4.3 InChlKey
WPCVRWVBBXIRMA-WNWIJWBNSA-N
4.4 Canonical SMILES
COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5CCOC5OC4=C1
4.5 lsomeric SMILES
COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1
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 |
| 无花果 |
Fig |
Ficus carica |
7. 相关靶点
8. 相关疾病
