3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
1.2372 -0.3532 -0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 -0.6232 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0846 -3.6840 -0.5456 O 0 5 0 0 0 0 0 0 0 0 0 0
0.8714 -2.7722 -0.9477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6008 1.2056 0.9458 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.8294 -0.9688 0.7485 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7752 -0.6144 1.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3359 -2.6814 -0.6223 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.1299 0.0711 0.6894 N 0 3 0 0 0 0 0 0 0 0 0 0
0.2131 2.2303 -0.1864 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6378 0.9741 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3027 3.2570 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 2.8865 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0776 -0.2552 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9662 1.1035 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4126 2.6879 -2.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8745 -1.3977 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7630 -0.0390 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 -1.2897 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4064 -0.1554 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1105 -0.5394 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1411 1.3022 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7659 -0.3447 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2359 1.9808 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3842 4.1125 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 3.6557 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 3.2781 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0302 3.7246 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6908 2.1727 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 2.0840 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1794 1.9103 -2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 2.2633 -2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 3.4815 -3.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8411 -2.1786 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3845 -0.7629 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9702 1.7238 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 1.4310 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0121 1.9019 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5763 -0.0183 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9234 -1.3986 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8280 0.2165 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 8 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 21 2 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 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 19 2 0 0 0 0
18 19 1 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
M CHG 4 3 -1 5 -1 8 1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate
4.2 InChl
InChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3
4.3 InChlKey
HDWLUGYOLUHEMN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)OC(C)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
