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
-0.3473 -2.3884 -0.5627 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0144 -1.8194 2.4526 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.6657 -3.1611 1.3572 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3441 3.5635 -0.5593 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.4824 2.7789 1.1459 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1883 -2.0354 1.5347 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.6613 2.6243 0.2099 N 0 3 0 0 0 0 0 0 0 0 0 0
0.3976 -0.2930 -2.3245 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7974 -0.7281 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 0.2511 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7567 -0.2639 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5967 -0.1007 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3842 0.7276 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1395 -1.3029 -3.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7206 0.2502 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9170 -1.1632 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1579 1.1511 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8320 -0.9676 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0729 1.3467 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3602 1.2431 2.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4102 0.2872 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5203 0.6608 -2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4627 -0.7947 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7814 -1.7330 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5485 1.2286 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 0.3982 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4421 -0.4294 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6129 -1.2308 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5339 1.6901 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 0.9094 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4979 -1.3079 -4.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1523 -1.0357 -3.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1667 -2.3299 -2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5718 -0.7019 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4184 0.0546 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8808 1.9626 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5597 2.1956 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7059 1.4356 3.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3095 0.8504 2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1240 0.4430 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9348 -3.0890 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 41 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 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
19 21 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 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
2,4-dinitro-6-octan-2-ylphenol
4.2 InChl
InChI=1S/C14H20N2O5/c1-3-4-5-6-7-10(2)12-8-11(15(18)19)9-13(14(12)17)16(20)21/h8-10,17H,3-7H2,1-2H3
4.3 InChlKey
DVOCCVCLRHDYOB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[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
7. 相关靶点
8. 相关疾病
