3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
1.4871 -2.0523 2.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2080 4.3224 0.0700 O 0 5 0 0 0 0 0 0 0 0 0 0
3.1876 2.3612 -0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1543 3.0705 0.0114 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.4491 0.4623 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6282 1.2452 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 -0.9450 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7970 0.3717 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3788 -0.9799 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8074 1.0431 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 2.6275 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0999 -2.0151 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1467 0.6855 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2914 -2.0202 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8833 2.4360 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2815 3.2199 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3720 -1.9881 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0732 -0.3611 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6499 -1.6993 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 -2.0079 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0080 -1.9426 -1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4923 -1.9817 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4017 -1.9163 -1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1438 -1.9358 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7148 0.4652 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 3.2471 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5212 -3.0171 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4906 1.7130 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9772 -3.0565 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2353 4.3056 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3912 -2.4938 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1366 -0.1381 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4424 -1.9268 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0838 -1.9958 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 -1.8800 -2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2289 -1.9147 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 -2.0564 2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 37 1 0 0 0 0
2 4 1 0 0 0 0
3 4 2 0 0 0 0
4 15 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
10 25 1 0 0 0 0
11 16 2 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
14 19 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
23 24 2 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
M CHG 2 2 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
2-[(Z)-(2-nitrofluoren-9-ylidene)methyl]phenol
4.2 InChl
InChI=1S/C20H13NO3/c22-20-8-4-1-5-13(20)11-18-16-7-3-2-6-15(16)17-10-9-14(21(23)24)12-19(17)18/h1-12,22H/b18-11-
4.3 InChlKey
PEYKRJBXACUOOB-WQRHYEAKSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C=C2C3=CC=CC=C3C4=C2C=C(C=C4)[N+](=O)[O-])O
4.5 lsomeric SMILES
C1=CC=C(C(=C1)/C=C\2/C3=CC=CC=C3C4=C2C=C(C=C4)[N+](=O)[O-])O
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
