3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-2.1627 -2.5826 -0.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 -4.1038 -0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5195 -0.1950 -1.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 -0.2441 1.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3369 2.2830 1.4010 O 0 5 0 0 0 0 0 0 0 0 0 0
2.5000 2.3886 -0.7856 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8859 2.0631 0.2547 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.8709 -0.5039 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4379 0.0318 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 0.3936 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7697 1.7923 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6206 1.4146 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 -0.8171 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9760 -1.9155 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 2.2816 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 -2.7485 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3447 -0.0263 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 -2.1990 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8465 2.6947 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 0.8818 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 2.2428 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9519 -0.3956 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8133 -2.9569 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8895 0.2202 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3023 3.3576 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2848 -2.8482 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6561 -1.0477 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6724 3.7674 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4255 0.5218 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9783 2.9524 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8985 -4.5118 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8539 -3.2060 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7945 -2.1524 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3330 -3.8466 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1564 0.4859 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5274 -0.6055 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0374 1.0963 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 31 1 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 22 2 0 0 0 0
5 7 1 0 0 0 0
6 7 2 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 17 2 0 0 0 0
11 15 1 0 0 0 0
11 19 2 0 0 0 0
12 15 2 0 0 0 0
13 18 2 0 0 0 0
13 22 1 0 0 0 0
14 16 2 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
18 26 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
M CHG 2 5 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-hydroxy-4-methoxy-10-nitrophenanthrene-1-carboxylate
4.2 InChl
InChI=1S/C17H13NO6/c1-23-16-13(19)8-11(17(20)24-2)14-12(18(21)22)7-9-5-3-4-6-10(9)15(14)16/h3-8,19H,1-2H3
4.3 InChlKey
KSBCPTHITUHSPO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C2=C1C3=CC=CC=C3C=C2[N+](=O)[O-])C(=O)OC)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
