3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
5.2749 -3.8761 -0.1205 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 -0.2722 0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5759 -2.4779 0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9392 -0.8302 0.3871 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 2.4730 -1.4500 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3412 -0.0999 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7456 -1.5519 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4893 0.8665 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 0.3004 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8316 -1.7745 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 0.5902 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0171 -0.7098 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 1.7607 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0913 -0.5742 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3208 0.5870 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1465 1.5003 1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7257 2.3401 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9982 -1.8327 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2551 -1.2907 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0916 -1.5728 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 3.7268 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 -2.8099 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0404 -2.6811 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 4.4788 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 3.8104 -1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5397 -0.6614 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3977 0.5815 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 -2.2753 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1281 -1.8408 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 0.7276 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 1.9275 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1952 -2.8061 0.5097 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4307 -1.6185 1.5709 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1843 0.8288 1.3814 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4282 1.2302 0.1956 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1421 1.1916 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6780 0.1677 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4495 2.1559 2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2914 0.9229 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 -1.9294 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9276 -1.4705 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3465 4.2294 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9450 -3.6496 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 5.5551 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 4.3500 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8238 -1.2331 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6776 -1.2825 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4566 0.3203 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1124 1.1738 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2563 1.2222 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 19 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 13 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
M ISO 4 32 2 33 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidine-1-carboxylate
4.2 InChl
InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3/i12D2,13D2
4.3 InChlKey
JCCNYMKQOSZNPW-IDPVZSQYSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
4.5 lsomeric SMILES
[2H]C1(CC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC(N1C(=O)OCC)([2H])[2H])[2H]
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
