3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
4.6930 2.3130 -2.5550 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.6625 0.1113 -2.3069 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7986 3.1511 0.8751 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5517 2.4917 0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 2.4573 1.6618 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7593 -3.4356 1.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2389 -0.2775 0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8126 0.3485 -0.7576 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 0.1937 1.4865 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2423 -1.1055 1.1722 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0469 -3.0757 -0.8816 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0996 -1.3838 -0.2080 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1482 -0.8778 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7300 1.0154 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 -0.2963 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 0.9986 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 1.3762 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7076 1.8252 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7547 -2.0366 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1800 0.5662 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 -1.3321 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7494 1.3049 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2246 1.0768 -2.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9769 0.3391 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3009 -2.7319 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9583 0.2822 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8807 1.2129 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9470 -0.7015 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3002 -4.3921 -1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7922 1.1602 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8583 -0.7544 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7809 0.1765 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 -2.1204 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6646 -0.6366 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8969 -1.6554 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4410 -1.3477 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0150 -2.3481 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3275 -2.9206 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7413 -0.3688 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6542 1.3034 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6685 2.0146 -2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7871 0.3528 -3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2592 1.2584 -2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1694 -0.4506 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0991 1.2939 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9526 3.5053 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3363 -2.3757 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1177 1.9868 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0192 -1.4338 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 -5.0608 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0133 -4.2922 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -4.7911 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6278 -1.5206 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 32 1 0 0 0 0
3 18 1 0 0 0 0
3 46 1 0 0 0 0
4 17 2 0 0 0 0
5 22 2 0 0 0 0
6 25 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 24 1 0 0 0 0
10 21 2 0 0 0 0
11 25 1 0 0 0 0
11 29 1 0 0 0 0
11 47 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 48 1 0 0 0 0
28 31 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide
4.2 InChl
InChI=1S/C21H21ClFN5O4/c1-4-26-8-10(2)28-16-14(18(29)17(28)21(26)32)20(31)27(25-15(16)19(30)24-3)9-11-5-6-13(23)12(22)7-11/h5-7,10,29H,4,8-9H2,1-3H3,(H,24,30)/t10-/m0/s1
4.3 InChlKey
JSRREMIKIHJGAA-JTQLQIEISA-N
4.4 Canonical SMILES
CCN1CC(N2C3=C(C(=C2C1=O)O)C(=O)N(N=C3C(=O)NC)CC4=CC(=C(C=C4)F)Cl)C
4.5 lsomeric SMILES
CCN1C[C@@H](N2C3=C(C(=C2C1=O)O)C(=O)N(N=C3C(=O)NC)CC4=CC(=C(C=C4)F)Cl)C
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
