3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
3.1416 0.1175 1.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5386 1.8844 -0.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 -2.6294 0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9444 2.1484 0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5493 0.7218 -1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8130 0.2805 0.7583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6485 -1.1526 -0.0634 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1857 0.2067 -0.6237 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1023 0.7339 0.0573 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4889 -2.1655 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2371 -0.3093 0.0513 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7833 -1.6702 0.5970 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1651 -0.9433 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 1.2151 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -1.7328 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4121 0.1915 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 1.2192 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5881 2.0978 -1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 -2.0282 -2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7343 0.3941 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3245 0.4722 2.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7425 0.9481 -1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 0.0954 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1268 1.0767 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7968 -3.1142 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2161 -2.4328 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5504 -0.4695 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 -1.6382 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3646 -0.6978 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 -1.8549 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7228 -1.9331 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7582 1.5985 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5173 -3.4794 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 2.1310 -2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4060 2.8070 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 -2.4467 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7232 -1.8621 -2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3983 0.3503 2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1755 0.8376 2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4520 1.2013 -2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 1.7852 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3542 0.0412 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 32 1 0 0 0 0
3 12 1 0 0 0 0
3 33 1 0 0 0 0
4 17 2 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 21 2 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(4aR,5R,6R,7S,8aR)-8a-ethenyl-5,7-dihydroxy-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-6-yl]prop-2-enoate
4.2 InChl
InChI=1S/C16H20O6/c1-5-16-6-10(17)11(8(2)14(19)21-4)13(18)12(16)9(3)15(20)22-7-16/h5,10-13,17-18H,1-3,6-7H2,4H3/t10-,11+,12+,13-,16+/m0/s1
4.3 InChlKey
YTDYKYPXYRZGQN-SUNOKAMTSA-N
4.4 Canonical SMILES
COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=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
