3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.7906 -2.3304 0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2864 -0.8020 -1.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2137 2.7933 -1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 2.1414 1.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9155 -0.8817 1.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4755 2.5086 0.7141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5482 -3.1165 1.5914 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7624 1.3620 1.4198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 -0.2293 -0.9579 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0431 0.6772 -0.0906 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6137 0.4131 -0.2860 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4117 -0.0918 -0.4064 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5111 -1.7189 -0.8587 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8541 -1.1345 -0.1226 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4152 2.1648 -0.0734 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8556 1.4125 -0.4194 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9866 -1.9495 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8854 2.3404 0.3399 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9322 0.1199 -2.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 -0.7867 0.9632 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4280 1.0957 0.8647 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1772 0.9398 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 -1.5085 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3002 1.6707 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0095 -2.1951 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8846 0.6530 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2575 -0.6770 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7499 -2.8705 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1172 0.3472 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 -2.3181 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5069 -1.4123 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 2.7123 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8549 1.7441 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2545 -1.7355 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 -3.0201 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1909 3.3767 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6024 -0.5408 -3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2507 1.1402 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0360 -0.0164 -2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0262 -0.2467 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 0.8681 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 1.9789 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2726 0.9203 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8787 0.3449 -2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4305 1.5225 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5850 2.7066 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0068 1.0225 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4862 -0.2333 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 3.7320 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 -0.9452 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4402 2.7948 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2304 -3.6516 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8248 -3.0418 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5270 -2.9889 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9404 -1.1860 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8513 2.8797 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 25 1 0 0 0 0
2 12 1 0 0 0 0
2 48 1 0 0 0 0
3 15 1 0 0 0 0
3 49 1 0 0 0 0
4 18 1 0 0 0 0
4 51 1 0 0 0 0
5 20 1 0 0 0 0
5 55 1 0 0 0 0
6 21 1 0 0 0 0
6 56 1 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 24 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
21 26 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
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
26 27 1 0 0 0 0
27 50 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
4.2 InChl
InChI=1S/C20H28O8/c1-7-5-10(21)15(24)18(3)9(7)6-11-19(4)14(18)13(23)12(22)8(2)20(19,27)16(25)17(26)28-11/h5,8-9,11-16,22-25,27H,6H2,1-4H3/t8-,9-,11+,12+,13-,14+,15+,16-,18-,19+,20-/m0/s1
4.3 InChlKey
NWNMAVFXIRDAPM-RELKVJPISA-N
4.4 Canonical SMILES
CC1C(C(C2C3(C(CC4C2(C1(C(C(=O)O4)O)O)C)C(=CC(=O)C3O)C)C)O)O
4.5 lsomeric SMILES
C[C@H]1[C@H]([C@@H]([C@@H]2[C@@]3([C@@H](C[C@@H]4[C@]2([C@]1([C@H](C(=O)O4)O)O)C)C(=CC(=O)[C@H]3O)C)C)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
