3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
3.3324 0.2004 0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 2.0495 -1.9438 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6614 -2.0819 0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 -3.5886 0.6999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 0.3594 -1.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1927 1.0600 0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0450 0.8563 -1.1513 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7367 1.1867 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4545 1.2289 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0502 1.3584 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2363 1.2935 0.0218 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6624 -1.0593 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8551 -0.0195 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9880 -1.0984 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5815 2.4441 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 1.6997 2.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5309 -1.2207 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9154 -2.1560 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0951 -2.5127 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9099 0.5239 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5548 2.0314 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5996 0.1110 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8679 2.1187 1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6910 0.3918 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7126 1.5251 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9471 0.1046 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5840 -0.2354 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 3.3535 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6439 2.6957 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4441 2.1918 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3352 2.6942 2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3392 0.9754 3.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7552 1.6965 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 1.8203 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 -1.3428 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9434 -1.0605 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0512 -2.1199 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 -3.1243 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6774 -2.7143 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1860 -2.4625 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1202 -4.3978 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 34 1 0 0 0 0
3 14 2 0 0 0 0
4 19 1 0 0 0 0
4 41 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,4S,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one
4.2 InChl
InChI=1S/C15H22O4/c1-8(5-4-6-16)12-9(2)7-11-13(14(12)17)10(3)15(18)19-11/h8,11,13-14,16-17H,3-7H2,1-2H3/t8-,11+,13+,14+/m0/s1
4.3 InChlKey
ASZIGQFYGXSPCO-UBVLEBKSSA-N
4.4 Canonical SMILES
CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCO
4.5 lsomeric SMILES
CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@@H](C)CCCO
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
