3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
-0.0092 -0.0421 -2.2532 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3547 0.6324 -0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4015 -0.4468 -0.8216 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5501 2.0480 1.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5644 -2.3949 2.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 0.2443 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3901 1.7349 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3054 -0.0510 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1528 -0.6081 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5138 -0.9035 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9581 -1.4641 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4188 2.1440 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 -1.6433 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 2.6907 1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2916 -0.2719 -1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8628 -1.6687 -1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 2.3743 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 1.9751 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4978 -1.0790 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7638 -2.0460 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6594 0.5592 -2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 3.5895 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6476 2.9534 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5145 1.9351 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 -1.0463 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9599 0.2946 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 -0.7286 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 -2.1587 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 -2.3481 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7207 -1.4485 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3,5-dimethoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one
4.2 InChl
InChI=1S/C11H14O5/c1-7(12)6-11(14)9(15-2)4-8(13)5-10(11)16-3/h4-5,14H,6H2,1-3H3
4.3 InChlKey
KMNCHTPRXWQOIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CC1(C(=CC(=O)C=C1OC)OC)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
