3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-1.0276 1.2167 0.9047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4939 -1.5551 -1.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 2.0137 0.7745 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9075 1.6688 -0.9205 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 1.0240 -0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7275 -2.2034 -1.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8626 -0.2536 -0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -1.7983 -0.6076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5243 -0.1437 -0.1842 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7751 -0.9162 -0.0516 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7264 0.2358 0.1666 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3505 -0.5455 1.0567 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2073 1.3320 0.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9816 -0.5158 0.4907 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7543 0.0114 0.9077 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3520 -2.0384 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9076 -1.9254 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6035 1.5004 0.4621 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8354 -1.5319 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2319 0.3333 0.3870 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6152 -0.8008 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3291 1.3505 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2171 3.0211 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5414 1.4540 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7930 -0.9336 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0377 -0.3028 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9122 0.7286 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 -0.0300 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 1.8864 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9347 -1.0335 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2210 -0.0271 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9662 -2.9066 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 -2.6320 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3167 2.0855 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0966 -0.3421 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 2.1615 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3187 1.8169 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1617 0.8778 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4128 3.0962 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1163 3.3393 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 3.6787 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4958 1.8806 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9009 2.2348 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2422 0.6135 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7459 -0.3996 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4349 -0.9290 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9477 -1.9581 -0.5678 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 10 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 19 2 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4R,5R,6S,8S,10R,11R,14S)-6-methoxy-11-[(1R)-1-methoxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate
4.2 InChl
InChI=1S/C17H22O8/c1-7(20-2)9-12-17(25-14(9)19)6-5-8-10(13(18)21-3)15(22-4)24-16(23-12)11(8)17/h5-12,15-16H,1-4H3/t7-,8+,9-,10+,11-,12-,15+,16+,17+/m1/s1
4.3 InChlKey
UQSBBWRBGKXIKY-YQECMMHZSA-N
4.4 Canonical SMILES
C[C@H]([C@@H]1[C@@H]2[C@@]3(C=C[C@@H]4[C@@H]3[C@@H](O2)O[C@@H]([C@@H]4C(=O)OC)OC)OC1=O)OC
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
7. 相关靶点
8. 相关疾病
