3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-4.4575 0.4052 1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8143 -0.6554 -1.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1937 -3.0238 1.5438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5648 -2.4308 -1.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 2.9122 -1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8841 1.3726 0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4020 0.9448 0.3705 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7821 -0.2133 -0.4511 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4765 1.7638 1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 -1.4397 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 -3.2876 0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1816 2.2059 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 -2.3678 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0088 -3.3074 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8669 -2.0832 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0840 1.5292 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 1.3610 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9566 0.3563 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3462 -0.8192 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0470 3.3522 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2164 2.6876 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1519 -2.1558 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2371 0.2710 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1587 3.6065 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8432 -0.9846 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8773 1.6397 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9749 0.1718 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2714 1.1902 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0214 2.6471 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1294 -2.0419 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7087 -1.1047 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8089 -4.2938 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 -3.4417 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5563 -4.1843 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1782 0.4706 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3743 -0.7314 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8784 4.0424 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8898 1.1484 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0345 0.0895 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6179 -3.1197 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 4.5032 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8377 -1.0738 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2006 -2.1420 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9698 2.2006 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7523 1.1065 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 8 1 0 0 0 0
2 39 1 0 0 0 0
3 11 1 0 0 0 0
3 43 1 0 0 0 0
4 13 2 0 0 0 0
5 21 1 0 0 0 0
5 44 1 0 0 0 0
6 23 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 17 2 0 0 0 0
12 20 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 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 18 1 0 0 0 0
16 21 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,11R,12S)-3,8,11,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
4.2 InChl
InChI=1S/C19H20O6/c20-14-3-1-10-5-12(14)13-6-11(2-4-15(13)21)8-17(23)19(25)9-18(24)16(22)7-10/h1-6,16-18,20-24H,7-9H2/t16-,17+,18+/m0/s1
4.3 InChlKey
QJFDNLWGPQQYCU-RCCFBDPRSA-N
4.4 Canonical SMILES
C1C(C(CC(=O)C(CC2=CC(=C(C=C2)O)C3=C(C=CC1=C3)O)O)O)O
4.5 lsomeric SMILES
C1[C@@H]([C@@H](CC(=O)[C@@H](CC2=CC(=C(C=C2)O)C3=C(C=CC1=C3)O)O)O)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
