3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
-3.6302 -1.8424 1.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 -0.3347 1.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7418 -1.0277 0.3033 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9701 -0.2226 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3777 -2.2527 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9397 -1.3777 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 -0.7337 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1773 0.9012 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2689 -2.1979 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2465 -0.1496 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4511 -2.2298 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4399 1.5006 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6448 -3.0516 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4669 0.9797 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9346 -2.2506 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6709 -1.3751 -2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6986 2.7119 -1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8196 -1.2550 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4746 -0.0837 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2703 0.7755 1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6861 2.1661 1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4672 0.4430 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3493 2.1068 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9793 2.6889 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9619 3.5217 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6214 2.5894 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 -3.0472 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7484 -2.6757 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5605 -1.9317 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 -0.4466 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3758 1.3111 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 -2.8618 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 -0.9617 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0358 -0.5533 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8425 -3.8044 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3989 -3.6148 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4446 1.4551 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7255 -2.9634 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2403 -1.7684 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1997 -0.4541 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7440 -1.1064 -2.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2740 -1.9182 -3.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0625 2.7230 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7371 2.7364 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5004 3.6171 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1576 -1.5538 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2363 0.8948 2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6194 0.2644 2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4303 2.7465 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5474 2.6855 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0459 1.2856 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3735 0.7847 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7849 -0.3111 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5942 1.5244 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7995 3.9084 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4577 4.4058 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3557 2.9446 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 2.1300 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0562 1.9781 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1705 3.5814 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 33 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
8 31 1 0 0 0 0
9 11 2 3 0 0 0
9 32 1 0 0 0 0
10 14 2 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 3 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 2 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-1-benzofuran-3-ol
4.2 InChl
InChI=1S/C24H34O2/c1-18(2)8-6-9-19(3)10-7-11-20(4)14-15-24(25)17-26-23-13-12-21(5)16-22(23)24/h8,10,12-14,16,25H,6-7,9,11,15,17H2,1-5H3
4.3 InChlKey
LRQZCLWZCZIIJA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)OCC2(CC=C(C)CCC=C(C)CCC=C(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
