3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-2.2581 -0.0513 -1.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2173 -1.2167 1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3197 1.2092 2.1472 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 1.6539 -1.6466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6464 1.3825 -2.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6364 -1.2504 0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1185 -1.1792 0.7311 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 0.2328 -0.1116 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7588 -0.4726 0.1727 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5338 0.4346 0.1479 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3044 -0.8104 0.2386 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2985 1.7860 0.8998 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2376 1.5266 0.7581 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6250 -1.7773 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0411 2.4580 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7087 -0.3112 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1513 -2.1090 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7787 -2.7470 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3096 0.6580 -1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1063 0.6550 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 -0.8184 -0.2804 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7317 -0.2718 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 2.8237 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 -0.6905 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8615 0.4412 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8512 -1.6492 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1162 0.0935 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8201 -0.8004 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2688 1.5517 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 2.0909 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 -1.5473 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2915 -2.3099 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 2.8424 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 3.3322 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2655 0.3447 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3786 -1.1401 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8866 -2.8574 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3478 -1.9447 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6943 -3.1518 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6842 -3.6028 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4247 1.1157 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5806 -0.1550 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 -1.8652 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9007 0.6306 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9629 -0.0691 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4605 3.2065 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2533 3.6821 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4068 2.4193 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9453 -1.8352 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 2.0433 2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 1.9194 -2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5336 -0.8965 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 1.3948 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6897 -2.6622 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0635 0.6108 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 11 1 0 0 0 0
2 49 1 0 0 0 0
3 13 1 0 0 0 0
3 50 1 0 0 0 0
4 19 1 0 0 0 0
4 51 1 0 0 0 0
5 20 2 0 0 0 0
6 22 1 0 0 0 0
6 52 1 0 0 0 0
7 26 1 0 0 0 0
7 27 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
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R,4R,4aS,5'S,8S,8aR)-5'-(furan-3-yl)-1,8-dihydroxy-8,8a-bis(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one
4.2 InChl
InChI=1S/C20H28O7/c1-12-7-16(23)20(11-22)15(3-2-5-18(20,25)10-21)19(12)8-14(27-17(19)24)13-4-6-26-9-13/h4,6,9,12,14-16,21-23,25H,2-3,5,7-8,10-11H2,1H3/t12-,14+,15-,16-,18-,19-,20+/m1/s1
4.3 InChlKey
HIYFFAFPIZXJIY-HPQWIRMFSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC[C@]2(CO)O)CO)O
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
