3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
0.9693 2.6700 0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8867 -0.2608 0.5777 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0699 -2.9172 0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1727 4.2288 -1.0557 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7561 1.5320 0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0836 -2.4840 -2.5664 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4359 -0.6517 -1.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 0.6838 -0.5050 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8247 -0.5577 -0.3390 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5738 1.3387 0.7932 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1222 -1.8365 0.1993 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5001 1.9052 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 0.5659 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 3.0927 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1147 -2.2939 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 0.2748 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6352 -0.9235 1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 -2.2349 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 -2.4656 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4964 2.0301 -2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5460 0.9102 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9796 -2.5906 -1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 -0.3477 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1357 -0.0127 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7761 0.9447 2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3392 -0.5997 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9314 0.4039 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2298 -0.7927 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2398 1.4440 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0890 -1.6928 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3454 0.0171 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6077 -1.0403 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8534 -0.7561 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9990 -2.2598 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4769 -3.0770 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 -2.7937 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0133 1.1648 -2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8141 3.0011 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9213 1.6702 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 0.1512 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4259 -2.9913 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8914 -2.9167 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1586 1.9042 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 0.5175 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3969 1.8805 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6382 1.1921 2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1053 -0.3986 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5953 -1.2965 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 11 1 0 0 0 0
3 41 1 0 0 0 0
4 14 2 0 0 0 0
5 21 1 0 0 0 0
5 43 1 0 0 0 0
6 22 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 12 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 20 2 0 0 0 0
13 16 2 0 0 0 0
13 31 1 0 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 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
[(3aS,4S,5S,6E,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C19H22O7/c1-10(2)18(23)26-17-15-11(3)19(24)25-14(15)7-12(8-20)5-4-6-13(9-21)16(17)22/h6-7,9,14-17,20,22H,1,3-5,8H2,2H3/b12-7-,13-6-/t14-,15+,16+,17+/m1/s1
4.3 InChlKey
HQPSNGXRJBMMAL-WHZRINGVSA-N
4.4 Canonical SMILES
CC(=C)C(=O)OC1C2C(C=C(CCC=C(C1O)C=O)CO)OC(=O)C2=C
4.5 lsomeric SMILES
CC(=C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/CC/C=C(\[C@@H]1O)/C=O)\CO)OC(=O)C2=C
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
