3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-0.6506 -1.8734 1.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3143 2.6273 -0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9414 1.2133 1.1151 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 -3.1351 0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3106 -1.4001 1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5711 -2.0615 -1.7495 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3001 1.5750 -1.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4513 -2.3377 -1.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9498 -0.0122 -0.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 3.4967 -1.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9024 -1.3834 -1.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6704 0.3193 0.8709 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2456 -0.6007 0.0110 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1208 0.4239 0.2293 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8246 -0.4427 0.2139 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4301 -1.9452 0.3785 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1344 1.7313 1.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8165 -0.9883 0.0798 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1697 1.0911 0.2967 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7223 -0.4866 2.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8013 -2.0786 -0.3402 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3650 1.7796 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0082 1.2251 -1.0820 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5784 -0.9475 -1.0651 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3701 -1.1956 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 1.3665 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0653 -1.0202 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2926 2.5473 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 -0.6597 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5406 0.5540 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1783 2.6182 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 -0.3887 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6637 2.2029 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8345 1.5510 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1106 -0.2813 2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6169 -0.3139 2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2184 -3.0686 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5854 1.3486 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 2.8378 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4917 0.6943 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1923 -0.4372 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4634 -1.1868 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 -0.7657 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 -2.2497 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5869 -1.9807 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8422 -0.8508 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2257 0.6502 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7397 -2.9703 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7172 -2.0624 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 -1.1571 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6069 0.7524 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7908 1.9991 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8635 -2.8130 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2597 2.7431 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9782 2.5948 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6991 3.5011 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1577 -0.1903 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 28 1 0 0 0 0
3 14 1 0 0 0 0
3 47 1 0 0 0 0
4 16 1 0 0 0 0
4 48 1 0 0 0 0
5 18 1 0 0 0 0
5 49 1 0 0 0 0
6 21 1 0 0 0 0
6 50 1 0 0 0 0
7 23 1 0 0 0 0
7 52 1 0 0 0 0
8 24 1 0 0 0 0
8 53 1 0 0 0 0
9 27 1 0 0 0 0
9 57 1 0 0 0 0
10 28 2 0 0 0 0
11 29 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 27 1 0 0 0 0
19 22 1 0 0 0 0
19 26 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 28 1 0 0 0 0
23 40 1 0 0 0 0
24 29 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
29 30 1 0 0 0 0
30 51 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,6,7,8,17-hexahydroxy-6-(hydroxymethyl)-14,18-dimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
4.2 InChl
InChI=1S/C20H26O11/c1-7-3-9(22)11(23)16(2)8(7)4-10-17-6-30-19(28,14(16)17)15(26)18(27,5-21)20(17,29)12(24)13(25)31-10/h3,8,10-12,14-15,21,23-24,26-29H,4-6H2,1-2H3/t8-,10+,11+,12-,14+,15+,16+,17+,18+,19+,20-/m0/s1
4.3 InChlKey
RAEMEFYCJKMHGJ-NURDAXFGSA-N
4.4 Canonical SMILES
CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(CO)O)O)(OC5)O)C)O
4.5 lsomeric SMILES
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@]([C@@]4([C@H](C(=O)O3)O)O)(CO)O)O)(OC5)O)C)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
