3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
1.7959 -1.5452 -0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6878 -1.2479 1.6139 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2737 0.4881 -0.7456 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 -0.2948 1.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0487 0.6876 -0.4724 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2248 0.5678 0.1754 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3020 1.5572 -0.1565 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6297 1.6006 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5931 -0.8357 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 1.1439 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2245 0.2424 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3194 0.6533 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5592 0.0765 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 -2.9174 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5787 0.4461 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8621 0.8129 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5354 -1.4353 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 2.3635 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9527 2.4261 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1889 1.2974 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0833 1.1128 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 1.2576 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7954 0.5180 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3673 0.3782 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1011 -2.9892 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2909 -3.3696 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3610 -3.4511 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5958 0.1593 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 1.5247 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3355 -0.0428 -2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3437 0.4174 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9309 0.7472 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6011 1.8747 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0123 -1.7551 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5564 -1.8239 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 -1.9470 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 9 2 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 21 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
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C12H19NO4/c1-6-8-7-12(8,9(14)16-5)13-10(15)17-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,13,15)/t8-,12-/m1/s1
4.3 InChlKey
MMSKTMKTGVHMAV-PRHODGIISA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1(CC1C=C)C(=O)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@]1(C[C@H]1C=C)C(=O)OC
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
