3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
8.7585 0.5772 -0.2606 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6374 -2.9370 1.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3511 2.0344 -1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2129 -0.7905 -1.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8058 0.1937 0.2215 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6174 0.6307 0.1536 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1088 -2.5707 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 -2.1517 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5196 -2.3720 -0.0380 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2840 -0.8627 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0347 -0.9428 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 0.2259 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9833 1.1283 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4386 -0.8005 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 1.4818 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 1.0120 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0462 0.4507 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2625 1.5930 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 1.6731 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 0.2239 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5128 1.5459 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 0.7575 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5748 0.0964 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6186 2.5231 1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5003 -0.1099 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9251 -0.0704 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6064 -1.2371 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5810 1.1598 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9434 -1.1737 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9290 -2.5683 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9183 1.2232 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5996 0.0565 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 -2.0402 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9613 -3.6355 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 -2.9465 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0616 -2.0670 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1879 -2.9461 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3680 -0.5270 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9976 -1.0275 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0622 -1.6936 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3162 2.4098 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3479 -3.8637 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7135 2.5812 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3111 -0.2929 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 2.0597 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0619 -0.5308 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0536 3.0203 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 3.3098 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3171 1.9165 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0220 1.1357 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0656 2.0774 -0.4489 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.4894 -2.0733 0.7884 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.5244 -3.3378 0.5886 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9627 -2.5336 0.5988 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7804 -2.8906 -0.9509 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.4295 2.1809 0.2493 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.6409 0.1059 0.8665 H 1 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 42 1 0 0 0 0
3 13 2 0 0 0 0
4 25 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
6 50 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
15 41 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 51 1 0 0 0 0
29 32 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 32 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
M ISO 7 51 2 52 2 53 2 54 2 55 2 56 2 57 2
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2,3,4,5-tetradeuterio-6-(trideuteriomethyl)benzamide
4.2 InChl
InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/i1D3,3D,4D,6D,7D
4.3 InChlKey
GYHCTFXIZSNGJT-FFQSSJIFSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)O)C
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)O)C)C([2H])([2H])[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
