3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-1.6327 -2.3778 0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7040 -3.5938 -0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0269 1.6611 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 0.5528 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 -0.1506 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7289 -0.1385 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8977 0.5878 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0129 0.5653 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5753 -1.5610 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 2.0016 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 -1.5246 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4990 1.9451 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6339 -2.2363 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8106 0.9675 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6817 2.6586 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1480 -0.0065 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0539 2.7513 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3100 0.7508 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2628 2.1304 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 2.0155 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3834 -2.8696 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9898 -4.1292 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8541 1.4185 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 -0.1071 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7243 -2.0558 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3835 2.5379 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 1.5988 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 0.0626 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6526 3.7426 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2954 -1.0563 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0377 3.8356 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2468 0.2598 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8141 2.5084 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1620 2.7234 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2166 2.6870 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7076 2.5290 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0718 1.1223 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5732 -2.0916 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3408 -3.2481 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8475 -3.6995 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2231 -3.8309 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9759 -3.7991 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9932 -5.2201 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
3 33 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 16 2 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 2 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 15 2 0 0 0 0
12 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenanthren-1-yl)-N-methylethanamine
4.2 InChl
InChI=1S/C19H21NO2/c1-20-11-10-14-12-17(21-2)19(22-3)18-15-7-5-4-6-13(15)8-9-16(14)18/h4-9,12,20H,10-11H2,1-3H3
4.3 InChlKey
BRMNMGRFCCRFNA-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC
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
