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
5.6205 0.4260 0.3150 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 -3.6701 -1.1679 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4505 0.7354 1.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 -1.4406 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3560 -0.1863 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3069 -1.7361 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 -2.6474 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5912 -3.2059 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3407 -3.5925 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1166 -0.0301 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3283 0.9377 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 1.3104 -1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7536 0.6814 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0919 2.4651 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1125 2.1258 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 -0.5784 1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 0.8181 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1021 3.1212 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2775 -0.4347 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 0.2607 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2473 2.9230 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3742 1.7174 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8264 -1.1444 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7466 -1.5626 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0259 -3.1762 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1299 -2.4727 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4138 -3.8434 0.8348 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6522 -3.3155 -0.2935 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0344 -4.5967 -0.6558 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1561 -3.2826 -1.8157 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3328 0.5491 -2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6241 1.7000 -2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2694 3.0086 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 3.1646 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 -4.6256 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 -1.1036 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6455 1.3675 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9796 4.0692 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8525 -0.8683 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0098 3.6889 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2453 1.4987 1.6658 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
M ISO 4 27 2 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
13-chloro-2-(2,2,6,6-tetradeuteriopiperidin-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/i10D2,11D2
4.3 InChlKey
JAUOIFJMECXRGI-MKQHWYKPSA-N
4.4 Canonical SMILES
C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4
4.5 lsomeric SMILES
[2H]C1(CC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC(N1)([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
