3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
0.4472 0.7984 -1.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0931 0.9849 1.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5688 -1.8987 1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6366 -0.2025 0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 1.7093 -0.4461 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6448 0.9687 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3909 -0.1989 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2655 2.2126 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 2.9014 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6912 0.4554 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 0.9365 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 1.8543 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 -0.9088 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4157 -0.4285 -1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5289 0.5269 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2668 -1.9091 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 -0.8332 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2510 -0.3554 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5861 -2.5455 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8083 -1.8770 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6410 -2.4405 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4430 -1.7781 -2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5896 -0.7767 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9465 -0.4302 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8432 0.6549 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5388 0.5010 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9935 2.0790 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0961 0.5849 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3793 1.6520 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9682 0.1477 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6590 -0.9044 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3110 2.9003 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2563 3.4211 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1337 2.5675 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 3.6262 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8961 2.2378 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1711 -0.5393 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9730 -0.7964 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6940 -2.5118 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5708 -3.6113 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7083 -2.3979 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7926 -2.0338 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3712 -2.4197 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7694 -1.8839 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3309 -3.4802 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3817 -1.3266 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6595 -2.7105 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8696 -2.0407 -2.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1619 -0.2620 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9800 0.6139 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 1.2801 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0661 -0.4454 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4555 0.6142 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8013 2.5715 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0647 2.6342 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2312 2.1376 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4714 -2.1762 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 15 1 0 0 0 0
2 50 1 0 0 0 0
3 23 1 0 0 0 0
3 57 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 12 2 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 36 1 0 0 0 0
13 16 2 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
14 38 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
4.2 InChl
InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)/b16-10+/t23-/m0/s1
4.3 InChlKey
UYLFTJMQPWWDCW-MVLVPLOLSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=CC(O2)(C)CCC=C(C)CCC=C(C)C)C(=C1C(=O)O)O
4.5 lsomeric SMILES
CC1=CC2=C(C=C[C@](O2)(C)CC/C=C(\C)/CCC=C(C)C)C(=C1C(=O)O)O
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
