3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
-2.4530 0.6607 -0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 -0.9906 1.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0174 1.4500 -0.2394 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6155 0.0156 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 2.4084 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8303 -0.8890 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1182 -2.2526 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6672 2.1510 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1550 1.7840 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 -0.4572 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 -2.7036 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7621 -1.8465 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4750 3.0912 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3515 -4.1401 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5531 2.8727 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7331 1.5455 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6612 3.8657 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4533 -1.4202 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 -0.5912 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3829 -2.4113 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4711 -2.1425 -1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3964 1.6072 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 3.4397 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 2.3518 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -0.3868 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9100 -1.0560 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 -3.0036 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1966 -2.2074 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 1.1128 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0028 2.3007 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8391 1.7414 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9986 1.0964 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 2.7978 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 0.1819 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4857 -2.1673 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 4.0632 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4894 -4.3654 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 -4.3811 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1781 -4.7975 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7724 1.0972 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2914 1.6924 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6182 3.4483 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7364 4.1233 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4903 4.7920 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0778 -0.7421 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8206 -3.1378 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9805 -2.9640 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0699 -1.8903 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8275 -2.8243 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8176 -1.4275 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9999 -2.7244 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 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 16 1 0 0 0 0
15 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(Z,6R)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-enyl] 2-methylpropanoate
4.2 InChl
InChI=1S/C19H30O2/c1-14(2)19(20)21-13-16(4)7-6-8-17(5)18-11-9-15(3)10-12-18/h7,9,11,14,17H,6,8,10,12-13H2,1-5H3/b16-7-/t17-/m1/s1
4.3 InChlKey
JAABKYCBTCTCDQ-BOVGMKJQSA-N
4.4 Canonical SMILES
CC1=CC=C(CC1)[C@H](C)CC/C=C(/C)\COC(=O)C(C)C
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
