3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
2.2165 0.0920 1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4440 3.0976 0.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2965 -1.0326 -1.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 3.3315 -0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0842 1.3378 -1.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9277 -2.8031 0.8384 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6397 -1.2762 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5190 2.2622 0.6413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1143 1.0045 1.3811 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0958 0.5962 0.1845 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3590 1.7339 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4774 -0.5280 -0.7590 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1427 0.4021 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0216 1.1792 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1767 -1.6666 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 2.6130 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4711 -0.9370 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1979 0.6141 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6411 -1.4976 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5336 -2.8276 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5019 -0.7231 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4380 -3.7732 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8126 -1.1994 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 2.8698 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9686 1.1970 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 0.9837 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 1.4014 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0380 2.4882 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1285 -0.1460 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0889 -1.2915 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 -2.0629 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1912 -1.5497 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7359 -1.4164 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6387 -3.2878 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0701 -3.5998 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1784 -2.4940 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6792 2.1651 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3446 -3.7425 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8595 -3.6039 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7465 -4.7631 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6335 -1.6750 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 -0.1561 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6656 -1.7311 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 33 1 0 0 0 0
4 16 2 0 0 0 0
5 18 1 0 0 0 0
5 37 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
19 21 2 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
4.2 InChl
InChI=1S/C16H20O7/c1-4-8(17)9-6-11-14(22-9)7-5-10(20-2)15(21-3)13(18)12(7)16(19)23-11/h5,8-9,11,14,17-18H,4,6H2,1-3H3/t8-,9-,11-,14-/m1/s1
4.3 InChlKey
IELGRTIPFVIRGM-RSVSFAPFSA-N
4.4 Canonical SMILES
CC[C@H]([C@H]1C[C@@H]2[C@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC)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
