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
5.6939 0.3386 -0.2228 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 -3.8596 0.6975 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1011 0.9965 -1.4412 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8472 -1.4311 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3120 -0.2024 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3298 -1.6766 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 -2.6829 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7854 -2.6150 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5783 -3.5773 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1643 -0.0380 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2746 0.9171 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0818 1.9353 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7865 0.9288 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3695 1.6779 1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3058 1.8208 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9803 -0.8540 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1965 1.0285 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 2.8581 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3706 -0.7430 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9806 0.1988 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0956 2.9635 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9873 2.0159 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9837 -0.8099 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5438 -2.1375 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0353 -3.2264 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 -2.5580 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 -2.1094 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8401 -2.8698 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 -4.5287 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4136 -3.1152 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6539 2.0026 2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1546 2.9172 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6471 2.3992 2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 0.6860 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3352 -4.4413 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5543 -1.5346 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6830 1.7763 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3059 3.5906 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 -1.3841 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8251 3.7629 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6322 2.0515 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 35 1 0 0 0 0
3 11 1 0 0 0 0
3 22 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
4.2 InChl
InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
4.3 InChlKey
JAUOIFJMECXRGI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4
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
