3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
1.0500 0.9219 0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 2.7077 -0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0565 0.0531 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9243 2.2996 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 0.4130 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 3.2056 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4477 1.3301 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 0.5045 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2657 -1.4130 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3480 0.2470 -1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0759 -2.1828 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 1.1582 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3614 -1.9293 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6548 0.6611 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2676 -3.5269 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 1.5722 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -3.2734 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9545 1.3236 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 -4.0721 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 0.1380 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 2.7537 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 2.3304 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 0.3213 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 -0.5591 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8952 4.2147 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 3.2985 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3451 1.3137 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4543 0.9602 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 2.7193 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1246 -0.2695 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 -1.7767 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8884 1.3426 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9822 -1.3413 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 0.4668 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8994 -4.1497 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1824 2.0821 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6501 -3.6973 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9724 1.6444 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7945 -5.1185 0.6663 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 6 1 0 0 0 0
2 7 1 0 0 0 0
2 29 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 32 1 0 0 0 0
13 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 2 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzhydrylpiperazine
4.2 InChl
InChI=1S/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2
4.3 InChlKey
NWVNXDKZIQLBNM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=CC=C3
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
