3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-2.0010 -1.3559 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6010 -3.1944 -0.1168 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.5931 -3.3158 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 2.9744 0.1398 O 0 5 0 0 0 0 0 0 0 0 0 0
3.7535 1.1636 0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4702 -2.6585 -0.1438 N 0 3 0 0 0 0 0 0 0 0 0 0
2.6356 1.7290 0.1010 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.2698 1.4648 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 0.7534 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 2.8485 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7979 1.6448 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3458 0.6836 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8582 -0.6132 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2185 1.5463 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3893 -1.2366 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5514 -0.4686 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4659 0.9229 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8930 -1.1363 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5926 -1.7521 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 3.2981 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 3.5780 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6311 2.7827 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 2.2836 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7826 2.1264 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8871 0.7065 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1372 1.3732 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9524 0.2428 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 -0.0574 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 2.6238 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8821 -1.8736 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 -1.5926 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8300 -0.7001 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5764 -1.3030 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9589 -1.5183 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 -2.8350 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 6 1 0 0 0 0
3 6 2 0 0 0 0
4 7 1 0 0 0 0
5 7 2 0 0 0 0
6 15 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
M CHG 4 2 -1 4 -1 6 1 7 1
4. 国际命名与标识
4.1 IUPAC Name
1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
4.2 InChl
InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3
4.3 InChlKey
SUAUILGSCPYJCS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 苏合香 |
Storax |
Styrax |
7. 相关靶点
8. 相关疾病
