3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
7.7693 -0.8063 0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5958 0.9959 -1.5303 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6992 0.6968 0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6637 0.5394 2.0931 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4320 -1.1193 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6625 0.1822 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8797 1.8112 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 -2.2025 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4883 -1.6618 1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5825 0.4838 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4089 1.6602 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4101 1.9926 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 1.8515 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0983 1.0712 1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7337 0.3040 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0553 -1.1223 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7954 0.1231 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6457 0.8451 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9779 -0.9440 -1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1359 -1.6573 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2742 -1.8204 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1251 -1.2702 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8721 0.0471 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0434 0.9500 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3386 2.4753 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0073 2.3047 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5348 -3.0979 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9305 -1.8646 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8786 -2.4990 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1040 -2.5675 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9538 -0.9386 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4899 -1.9026 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1776 -0.2432 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6827 2.4107 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 1.4599 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 2.8410 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8986 -0.0017 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 1.5627 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9439 1.2024 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3004 -1.6188 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5089 1.8229 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2673 -1.3677 -2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 -2.6270 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4801 -2.7904 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0369 -1.7852 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 40 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 17 1 0 0 0 0
3 23 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 10 2 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 34 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
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]chromen-2-one
4.2 InChl
InChI=1S/C19H22O4/c1-14(5-4-11-19(2,3)21)10-12-22-16-8-6-15-7-9-18(20)23-17(15)13-16/h4,6-11,13,21H,5,12H2,1-3H3/b11-4+,14-10+
4.3 InChlKey
ZHQPRJMIAALFHX-ATTWWORZSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CC=CC(C)(C)O
4.5 lsomeric SMILES
C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/C/C=C/C(C)(C)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
