3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
2.3995 -2.6918 0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 2.2429 0.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1412 -0.7065 0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7606 2.1089 1.5117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8637 2.0858 0.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 -0.8546 -0.1857 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6368 -3.1151 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 -0.8526 0.2302 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1823 0.2671 -0.7367 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3803 -2.1150 -0.2943 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7102 0.5171 -0.7651 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8448 -2.0151 -0.6570 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5859 -0.7271 -0.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6244 1.6431 -0.4320 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8595 -0.8826 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7951 1.6833 0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0020 -0.6514 1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8301 1.6765 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1279 1.0589 -2.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5791 0.3915 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5580 -2.0304 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 0.3629 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0204 -2.0551 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8313 1.5486 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5302 1.5732 -1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8483 1.5375 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 -0.0211 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 -2.7479 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 -2.6106 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4555 -0.7360 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6126 2.2371 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3071 2.4807 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7224 -1.5455 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0582 -0.4751 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4639 0.1828 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1918 1.3247 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9580 0.3100 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5807 1.9656 -2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 -1.5001 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0808 -2.9983 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2467 2.9337 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 2.4904 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1782 0.7015 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8015 1.5931 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1564 2.4674 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3481 1.5161 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5195 0.6730 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4709 2.4385 0.8862 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 14 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 39 1 0 0 0 0
4 16 1 0 0 0 0
4 41 1 0 0 0 0
5 18 2 0 0 0 0
6 22 1 0 0 0 0
6 23 1 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 15 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 42 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
(1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
4.2 InChl
InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1
4.3 InChlKey
DGNOPGIIPQKNHD-RSKPZANQSA-N
4.4 Canonical SMILES
CC(C)C1=C2C(C3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O
4.5 lsomeric SMILES
CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O
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
