3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 77 0 0 0 0 0 0 0999 V2000
1.9208 -2.3144 1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 -0.7832 -3.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5548 -3.7749 2.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7787 -0.9880 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6717 3.2360 1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9214 -0.4269 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8667 -1.8719 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8159 -2.3907 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5845 4.1169 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1226 2.0715 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 2.4565 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6018 3.1912 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6286 0.9472 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1245 -3.2473 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 0.8554 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2827 3.3923 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6097 -0.6271 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6340 -2.0430 -1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -0.2922 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9749 0.2843 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0174 -0.9038 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5451 -1.1506 -2.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 -3.1833 1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9641 -3.9912 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2437 2.3811 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0347 3.6750 -1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1554 0.0888 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1707 -0.3893 1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 -4.8417 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6656 -4.0331 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0548 1.2738 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 2.5680 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7668 3.0793 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8587 3.6354 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3134 2.8609 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5424 3.8596 1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7982 -0.3283 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2253 -1.1580 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9654 4.5584 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 4.9594 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2136 2.6232 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4022 2.9146 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 0.7822 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0091 0.4847 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 0.7536 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8480 3.0011 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 0.0682 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 -2.4234 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4309 0.2957 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0710 -1.2701 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1529 -1.7910 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9812 3.2483 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1563 2.6188 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4735 1.5673 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1806 0.3661 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1095 -0.4139 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 2.8358 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 4.1388 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3195 4.4108 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2132 0.1116 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0493 -1.4388 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 0.0719 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8594 -5.6025 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4528 -5.3821 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8975 -4.2274 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0446 -3.0453 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5407 -4.6916 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0115 -4.4353 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1460 1.0309 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1097 -0.1598 -4.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8545 3.6794 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7009 2.2941 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6210 3.7154 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6679 4.3571 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9034 4.1690 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 3.2258 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 70 1 0 0 0 0
3 23 2 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
4 17 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
8 14 1 0 0 0 0
8 18 2 0 0 0 0
9 16 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 15 2 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 20 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 23 1 0 0 0 0
14 24 2 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 22 2 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 49 1 0 0 0 0
21 27 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 31 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 32 2 0 0 0 0
31 69 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3-propan-2-ylidene-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1-benzofuran-2-one
4.2 InChl
InChI=1S/C31H42O3/c1-21(2)11-8-12-23(5)13-9-14-24(6)15-10-16-25(7)17-18-26-19-27(32)20-28-29(22(3)4)31(33)34-30(26)28/h11,13,15,17,19-20,32H,8-10,12,14,16,18H2,1-7H3/b23-13+,24-15+,25-17+
4.3 InChlKey
LPJLAXYRFCLYIG-HBKYZHKXSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=CCCC(=CCC1=C2C(=CC(=C1)O)C(=C(C)C)C(=O)O2)C)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C2C(=CC(=C1)O)C(=C(C)C)C(=O)O2)/C)/C)/C)C
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
