3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 64 0 1 0 0 0 0 0999 V2000
-0.6459 0.9126 1.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3625 -0.4729 1.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5774 -0.2102 -1.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 1.9585 1.2308 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1941 2.2856 2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0418 1.0929 2.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5682 3.1785 0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9809 0.5114 1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9977 1.5258 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5467 2.7425 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0931 1.4549 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9249 0.9279 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4013 -2.1472 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 -3.3434 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5161 -2.5399 -2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5848 -3.0254 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 0.5416 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4606 -1.3792 -2.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 -4.2410 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9532 3.6131 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1738 0.4063 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0257 1.0359 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 -0.8703 -1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -3.9363 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8796 3.1927 -2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4127 1.9060 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3689 -5.1202 1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8012 1.5703 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8388 3.1285 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6096 2.6114 3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 0.2919 3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6429 1.4078 3.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0968 3.9597 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 3.5858 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 -0.3340 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3805 0.0971 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6055 1.9070 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4796 2.3863 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6219 1.7025 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5331 0.1361 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7974 -1.3388 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8334 -1.7707 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0351 -3.7106 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -4.1613 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 -3.3735 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0685 -2.9032 -3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1197 -2.6098 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -2.2496 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8907 -0.5730 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 -1.7236 -3.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 -5.0436 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9382 -4.6210 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 4.6206 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5768 1.1277 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8132 -1.5909 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9681 -3.6005 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 -3.1085 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1876 3.8697 -2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1335 1.5887 -2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9231 -5.4531 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0927 -4.8439 2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 -5.9624 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1639 -0.7600 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 22 1 0 0 0 0
3 63 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 2 0 0 0 0
10 20 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 24 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 25 2 0 0 0 0
20 53 1 0 0 0 0
21 23 2 0 0 0 0
21 54 1 0 0 0 0
22 26 2 0 0 0 0
23 55 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-8-hydroxy-3-[(E)-pentadec-6-enyl]-3,4-dihydroisochromen-1-one
4.2 InChl
InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-19-20-16-15-18-22(25)23(20)24(26)27-21/h9-10,15-16,18,21,25H,2-8,11-14,17,19H2,1H3/b10-9+/t21-/m1/s1
4.3 InChlKey
GCSUJEGOLAPNMD-LCCNJJIFSA-N
4.4 Canonical SMILES
CCCCCCCC/C=C/CCCCC[C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1
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
