3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
0.3574 0.2608 -0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7812 -1.0632 -1.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8904 -2.3033 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7396 1.1291 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2863 -0.2115 -0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9326 -0.1027 0.2921 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3787 2.0712 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2616 1.8108 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3401 -0.8370 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7456 -0.3732 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6702 -0.6622 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5604 0.0870 -0.8148 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6336 -1.3893 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3061 0.2499 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9992 -1.3721 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6710 0.8420 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6409 0.0658 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2506 -1.3208 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5938 2.3324 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8816 0.3795 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0625 0.5800 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1678 -0.1733 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3427 -0.4410 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8007 -0.4461 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1044 1.5607 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2243 2.7277 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 2.7022 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5586 2.5820 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2186 2.3002 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 1.1315 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0003 -1.5368 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4231 0.4430 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2358 -0.6733 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3068 -2.0147 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1246 -2.0398 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9714 -0.3199 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8963 1.0205 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5748 0.7599 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2613 -1.7288 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 -2.0499 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5199 2.7438 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4743 2.7767 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7134 2.6494 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7437 1.2962 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0826 -0.4066 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0142 1.4020 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9886 0.0307 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2726 -1.0010 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 31 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 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
(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3
4.3 InChlKey
ZCVAOQKBXKSDMS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=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
