3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-1.4643 2.3440 1.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1593 -0.4192 -0.5933 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 -1.0571 -2.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4797 -1.6285 1.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0938 0.9435 0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6681 -2.8583 1.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0603 1.6563 -0.1298 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1067 1.0854 0.8134 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2243 0.9233 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4908 0.9787 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 2.3858 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4066 1.4913 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8908 -0.1106 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6296 0.7017 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5561 -0.6449 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3650 2.1192 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8273 -1.4109 -0.7234 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2856 -0.3748 -0.8325 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8992 -1.1072 0.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3343 -1.1285 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 1.2178 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0267 0.3974 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8912 -1.6726 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2563 -1.7260 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2366 -0.4582 -2.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0814 -1.6476 1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8104 0.2871 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 3.0515 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6867 1.6779 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6053 3.0095 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 2.5275 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1560 -0.8873 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0564 2.5596 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4094 1.8272 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3260 2.9039 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6197 -2.4888 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9652 0.4464 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1367 -2.1105 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8585 2.2291 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2671 -2.5366 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8653 -1.8650 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6857 -1.2957 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9772 -1.5764 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1629 -2.8094 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6055 -1.2879 -2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8378 0.4671 -2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2402 -0.6104 -2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6269 -1.3376 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1985 -1.4942 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1224 -1.5278 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7372 -0.8191 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7695 -2.7847 2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 48 1 0 0 0 0
4 19 1 0 0 0 0
4 49 1 0 0 0 0
5 22 2 0 0 0 0
6 26 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 21 2 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S,8R)-7,8-dihydroxy-3-[(2R,3S)-3-[(E,4S)-6-hydroxy-4-methylhex-2-en-2-yl]-2-methyloxiran-2-yl]-7-methyl-8H-isochromen-6-one
4.2 InChl
InChI=1S/C20H26O6/c1-11(5-6-21)7-12(2)18-20(4,26-18)16-9-13-8-15(22)19(3,24)17(23)14(13)10-25-16/h7-11,17-18,21,23-24H,5-6H2,1-4H3/b12-7+/t11-,17+,18-,19+,20-/m0/s1
4.3 InChlKey
MRAIQVDGBMFEAM-KMXNCDSESA-N
4.4 Canonical SMILES
C[C@@H](CCO)/C=C(\C)/[C@H]1[C@](O1)(C)C2=CC3=CC(=O)[C@@]([C@@H](C3=CO2)O)(C)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
