3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
0.5001 -2.0843 0.0784 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0868 -1.4976 -2.2739 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8028 -1.1407 -2.3493 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4814 3.1624 -0.8145 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6967 -1.0800 -2.4178 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 1.7322 -1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 1.7081 0.8103 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0724 -0.4889 -0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0752 0.6517 -0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 0.9534 -0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4589 1.8433 0.7424 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3582 0.1085 2.1029 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5076 1.1163 2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1183 2.5785 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7048 0.8286 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0166 0.8563 1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4877 -0.8889 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0220 -2.1421 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1786 -1.3630 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8689 1.7678 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0947 -3.0806 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6277 -2.7341 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1574 0.4926 -0.8422 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3430 -0.9678 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 1.5327 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4751 1.8717 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 1.1950 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0957 -0.0827 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3441 -0.6645 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6908 1.8894 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1956 -0.7960 1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2443 0.0486 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9183 1.3171 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6557 -1.9423 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5218 -2.0645 1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7496 -2.6365 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2563 2.5959 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3847 -0.4199 3.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4073 1.8302 2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4718 0.6088 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1077 3.0313 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0548 3.3925 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4197 1.2507 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7839 0.6317 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 0.1675 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 1.5336 2.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5554 -2.4753 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 -4.0755 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6839 -3.4295 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 -0.1931 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1001 1.1233 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 0.8138 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6039 2.9625 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1350 1.6741 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4537 2.8777 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2213 -0.4074 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2094 -0.3793 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6233 1.8576 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6095 -2.4090 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8159 -2.6070 2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0025 -3.6244 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 20 2 0 0 0 0
5 19 2 0 0 0 0
6 25 2 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
9 50 1 0 0 0 0
10 23 1 0 0 0 0
10 25 1 0 0 0 0
10 52 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 2 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
21 22 2 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 29 1 0 0 0 0
28 31 2 0 0 0 0
29 32 1 0 0 0 0
29 34 2 0 0 0 0
30 33 1 0 0 0 0
30 55 1 0 0 0 0
31 35 1 0 0 0 0
31 56 1 0 0 0 0
32 33 2 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
34 36 1 0 0 0 0
34 59 1 0 0 0 0
35 36 2 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]acetamide
4.2 InChl
InChI=1S/C26H25Cl3N4O2S/c27-26(28,29)24(30-22(34)12-18-7-3-6-17-5-1-2-8-20(17)18)31-25(36)32-13-16-11-19(15-32)21-9-4-10-23(35)33(21)14-16/h1-10,16,19,24H,11-15H2,(H,30,34)(H,31,36)/t16-,19+,24?/m0/s1
4.3 InChlKey
KXYOMHDEEVWVFE-ZQJRHWRRSA-N
4.4 Canonical SMILES
C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)C(=S)NC(C(Cl)(Cl)Cl)NC(=O)CC4=CC=CC5=CC=CC=C54
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
