3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-2.0311 -0.7980 -0.2923 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6357 -0.3623 0.9019 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9895 -0.5305 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3097 0.4005 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 -1.2817 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3025 -0.1066 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4082 0.1209 1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3493 -1.5511 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5373 1.2580 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 -1.0840 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7491 1.6557 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4598 -0.6863 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 0.6783 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4077 2.2360 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0140 -2.4487 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9832 3.0205 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4046 -1.6643 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 3.5872 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 -3.4072 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0343 3.9790 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1567 -3.0154 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3250 0.1992 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8358 -1.4061 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6817 1.2227 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 0.7120 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0495 -2.2169 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6210 -0.5554 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0590 -0.6107 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6357 1.0433 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2665 -1.8566 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0563 -2.3836 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3227 -0.5939 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 0.9852 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3149 2.0372 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0990 -2.8363 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 3.3496 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3448 -1.3807 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8885 4.3357 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7674 -4.4598 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2304 5.0312 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8952 -3.7612 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 32 1 0 0 0 0
3 6 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 7 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 8 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(anthracen-9-ylmethyl)piperazine
4.2 InChl
InChI=1S/C19H20N2/c1-3-7-17-15(5-1)13-16-6-2-4-8-18(16)19(17)14-21-11-9-20-10-12-21/h1-8,13,20H,9-12,14H2
4.3 InChlKey
XOMAHPANTKOFLM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)CC2=C3C=CC=CC3=CC4=CC=CC=C42
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
