3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-0.3788 -0.7940 -0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 -0.2174 -1.9688 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4576 2.3225 -0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4678 0.4475 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2145 0.0437 -0.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9783 -0.6937 0.0424 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7377 1.7482 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 0.1189 2.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 -0.6434 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7586 -0.5385 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 -0.0934 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5982 -0.6692 -0.7983 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9488 -0.9499 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9657 1.3873 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 0.7760 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 -0.9812 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5546 0.0601 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9953 1.1911 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 -2.3700 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7653 0.2026 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9714 -0.0647 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9599 -0.2826 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1473 0.6999 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0939 -1.6934 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8295 1.6958 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 2.5507 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4436 2.0482 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 -0.8879 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 0.8325 2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2403 0.1719 2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4420 -1.7306 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 -1.3484 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1043 0.8359 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9804 1.4454 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4712 -0.7604 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7174 -2.0193 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6305 -0.7242 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0472 1.9771 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4555 1.6529 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6168 1.6909 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9480 -3.0861 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 -2.4940 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0173 -2.6290 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7217 -0.4888 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 1.2072 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8363 -0.4759 -0.7991 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 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
15 34 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 3 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3
4.3 InChlKey
SMKRKQBMYOFFMU-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
