3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 1 0 0 0 0 0999 V2000
-2.8333 -0.4566 2.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1868 2.4962 -1.4938 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 -1.7782 -0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3133 -2.1630 -0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9958 2.0188 -0.1135 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 0.9607 0.3014 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8431 -0.9096 1.1597 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 0.4285 0.1437 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9011 0.1077 -0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3236 1.1303 0.9942 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3967 0.2097 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1433 0.3713 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0693 2.6129 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9021 1.5018 -1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 0.4141 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 1.9003 2.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6611 1.9128 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0717 -0.7044 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8623 -1.4906 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 0.5685 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0716 -1.0911 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6087 -2.6443 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8245 -2.2428 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5950 -3.0059 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3077 -0.7421 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 1.4949 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0314 -1.1238 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6253 1.1133 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9977 -0.1961 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3937 -0.5938 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7477 0.3471 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3449 -0.8727 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4991 1.4892 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7365 -0.9529 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8907 1.4090 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5094 0.1879 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6941 -1.0197 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1649 -0.6875 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6945 3.2117 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 3.2770 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3514 1.1093 -2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8472 1.9157 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6185 2.4914 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8887 1.2235 3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9117 2.5914 2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4829 -1.2616 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2620 -0.5064 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4310 -3.2401 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5967 -2.5443 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1915 -3.8970 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0342 -1.5005 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0338 2.5273 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3003 -2.1495 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 1.8618 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9941 1.3547 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8168 -1.7976 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0273 2.4452 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1443 -1.9315 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4805 2.3061 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3931 0.9827 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4311 -0.2734 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7533 -1.5927 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3955 0.0417 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 2 0 0 0 0
3 30 2 0 0 0 0
4 37 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
7 46 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 55 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
9 60 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 14 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
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 56 1 0 0 0 0
33 35 2 0 0 0 0
33 57 1 0 0 0 0
34 36 2 0 0 0 0
34 58 1 0 0 0 0
35 36 1 0 0 0 0
35 59 1 0 0 0 0
37 38 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-acetamidophenyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
4.2 InChl
InChI=1S/C29H25N5O4/c1-17(35)30-19-9-11-20(12-10-19)31-26(36)18-7-13-21(14-8-18)34-27(37)29(2)25-23(15-16-33(29)28(34)38)22-5-3-4-6-24(22)32-25/h3-14,32H,15-16H2,1-2H3,(H,30,35)(H,31,36)/t29-/m0/s1
4.3 InChlKey
DNXQWMCZENSMJB-LJAQVGFWSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N3C(=O)[C@@]4(C5=C(CCN4C3=O)C6=CC=CC=C6N5)C
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
