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
-4.2472 0.2783 -0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 1.9452 0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4177 -2.1558 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 0.3373 -0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7438 4.2060 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4524 -0.4915 -1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0235 1.1833 1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3951 -0.7361 0.4946 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9260 -0.3948 0.7290 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2551 -1.7917 0.5562 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5597 -2.1174 -0.0649 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4135 0.7380 -0.1836 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4884 -0.0918 1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1421 -2.5034 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0561 1.1032 0.0412 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2178 -1.8588 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 0.3029 -0.7899 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7207 -1.1700 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 2.5733 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 3.0517 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 -2.5517 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9358 3.4147 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3519 -0.3287 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3261 -0.8415 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5381 -0.1290 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9798 -1.9713 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8079 -0.0780 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4213 -2.3224 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9430 -2.7971 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6390 0.5267 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3832 -0.6626 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2139 0.6213 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9456 -2.1669 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 -3.5904 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3023 1.0115 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1850 0.7710 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 -1.7672 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 -1.2206 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4036 -3.0645 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7157 -3.0653 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1160 -2.6376 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9442 3.0739 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7231 4.4634 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2617 -0.6422 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6009 -0.0514 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6982 -2.4071 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 -2.4963 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8768 1.0995 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 20 2 0 0 0 0
6 23 2 0 0 0 0
7 25 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 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
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate
4.2 InChl
InChI=1S/C19H22O7/c1-8-4-12(25-17(22)9(2)6-20)14-10(3)18(23)26-16(14)15-11(8)5-13(21)19(15)7-24-19/h11-16,20-21H,1-7H2/t11-,12-,13-,14+,15-,16-,19-/m0/s1
4.3 InChlKey
HEJVISJCOQSDIH-WDUCEZRYSA-N
4.4 Canonical SMILES
C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H]([C@@]34CO4)O)OC(=O)C2=C)OC(=O)C(=C)CO
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
