3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.2154 0.5427 0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 1.2079 1.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 -1.7415 1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6542 2.5189 -0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0978 0.4965 0.7630 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9956 -0.9535 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 0.1145 0.2801 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4902 0.4474 -0.1619 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4970 -2.0047 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2459 -1.4561 -1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9940 0.6424 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4805 0.7789 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2465 0.1537 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8251 0.8352 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2903 0.8225 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7127 -1.0725 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 -0.6458 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 0.5897 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9527 -1.7188 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1747 1.0735 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2723 -1.1495 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0421 -0.0985 -1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 -0.7399 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8610 1.3569 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0731 0.0847 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 1.0222 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 -1.6584 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1710 -2.8685 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 -2.3513 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 -1.9633 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0701 -2.1778 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4923 -0.6607 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7797 1.5470 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 0.2341 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8147 1.9050 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6571 0.1294 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1369 1.1389 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9041 1.7090 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9272 -1.5309 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5420 -0.8200 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0601 -1.8277 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1466 -2.2286 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5584 -2.4660 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8018 1.6323 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7890 1.7604 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8377 -0.6896 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8893 -1.9670 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5524 -0.5793 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0044 0.2837 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 23 2 0 0 0 0
4 24 2 0 0 0 0
5 14 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 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 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 13 2 0 0 0 0
11 33 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3
4.3 InChlKey
CXBMCYHAMVGWJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)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
