3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 1 0 0 0 0 0999 V2000
-3.1274 -0.3841 -2.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0754 -2.4834 2.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 -2.8536 -0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1365 0.4882 -0.5893 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7770 -1.7928 0.6527 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6584 -1.5310 -0.0465 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7622 1.1885 -1.2841 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6686 -0.5121 -0.2813 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9237 -1.1302 -0.6370 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6170 0.1681 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2645 0.5251 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8986 -1.8108 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2881 -0.3690 1.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -0.9367 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6405 -2.0091 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4401 -2.0223 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8131 1.8231 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4840 2.2144 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2287 -1.5857 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5573 2.7089 1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8675 3.4496 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9464 3.9470 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6060 4.3095 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5559 -2.6542 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5080 -0.5699 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 -2.7069 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 -0.6226 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5582 -1.6911 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0109 -1.7468 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0600 -0.2576 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9648 -1.3191 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5252 1.0547 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0363 1.5242 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6052 1.7164 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 0.2438 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5978 2.7995 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3347 -1.0685 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8952 1.3053 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0117 2.5910 1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6248 -2.3792 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7366 -2.3196 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5651 0.0187 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2749 -0.3643 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6866 -1.5259 -2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1235 -2.9670 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6689 -2.2288 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3969 1.1938 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8303 2.4404 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6028 3.7339 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5208 4.6327 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9185 5.2762 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0869 -3.4753 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9941 0.2902 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3422 -3.5488 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 0.1747 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1074 0.3347 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6824 -2.3602 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8304 1.8906 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0660 0.7027 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6640 1.2026 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5683 2.4939 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9986 2.0262 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6004 3.6059 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9580 3.1238 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0361 -1.8986 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2136 2.3393 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0367 1.8137 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3947 3.5173 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6864 2.2947 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 2 0 0 0 0
3 29 2 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 47 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 56 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 37 1 0 0 0 0
31 57 1 0 0 0 0
32 38 2 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 36 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
36 39 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-butoxyphenyl)-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/C31H30N4O4/c1-3-4-19-39-23-15-11-21(12-16-23)32-28(36)20-9-13-22(14-10-20)35-29(37)31(2)27-25(17-18-34(31)30(35)38)24-7-5-6-8-26(24)33-27/h5-16,33H,3-4,17-19H2,1-2H3,(H,32,36)/t31-/m0/s1
4.3 InChlKey
VKAYQYCSIYIFCP-HKBQPEDESA-N
4.4 Canonical SMILES
CCCCOC1=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
