3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-1.9982 -1.5973 -1.3991 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5048 0.2523 0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 -3.5637 0.6753 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1116 1.5531 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 0.2226 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7294 2.2250 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 -0.0786 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8021 1.0496 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0215 2.4563 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8015 1.2639 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 -1.2724 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4885 1.0116 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 -0.1917 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 -1.3203 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6565 -0.2639 -1.0163 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4285 -2.4316 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3856 -2.5684 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 -2.5398 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 0.6342 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6290 1.2242 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9994 1.6533 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8385 2.2818 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8292 0.3528 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5227 -0.5558 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6931 2.7801 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4536 2.8915 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2134 3.4060 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5674 2.6874 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9864 1.9741 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1906 0.6172 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9900 2.1922 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7657 0.7656 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0228 1.8996 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7452 0.3479 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 -3.2625 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9159 -2.7529 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4522 -2.2068 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 -3.5257 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 -2.3389 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2686 -0.2420 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6323 1.3827 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7391 0.4872 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1051 2.0791 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5313 0.7865 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8811 2.3760 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3490 3.1727 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0022 1.5752 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8159 2.5801 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 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
4. 国际命名与标识
4.1 IUPAC Name
1-butoxy-5,7,7-trimethyl-6,8-dihydro-1H-cyclopenta[g]isochromen-4-one
4.2 InChl
InChI=1S/C19H26O3/c1-5-6-7-21-18-14-8-13-9-19(3,4)10-15(13)12(2)17(14)16(20)11-22-18/h8,18H,5-7,9-11H2,1-4H3
4.3 InChlKey
DOKOLBFTFTWGCO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC1C2=C(C(=C3CC(CC3=C2)(C)C)C)C(=O)CO1
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
