3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 1 0 0 0 0 0999 V2000
-1.4734 0.6723 2.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 2.7960 -1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0123 -3.5483 -1.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3755 2.1145 -0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3547 -2.0384 -0.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 2.3554 -0.3797 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9816 1.7628 0.1599 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3715 -0.4602 1.6242 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1179 -0.2153 -0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2320 1.7074 0.9169 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1355 0.5359 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9158 0.2980 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2517 2.5584 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8886 1.1993 -1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 1.2849 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 2.6747 1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 2.3821 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6444 -0.9010 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2852 -1.3541 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4385 1.5979 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5753 -1.6503 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8164 -2.5209 1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1128 -2.8193 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7380 -3.2459 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2267 2.5581 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 0.4754 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 2.3969 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4262 0.3141 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2104 1.2748 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3548 -3.0590 -2.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6532 1.1068 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4554 -0.6810 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4894 0.2365 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6981 -2.0430 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8065 -0.2221 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0153 -2.5015 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0695 -1.5911 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5518 -3.4506 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9595 3.0879 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9618 3.1854 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2909 0.7127 -2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8964 1.3539 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7271 3.0552 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7734 2.1926 2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0574 3.5389 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9428 -0.5335 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8292 -1.2715 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5250 -2.8550 2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1644 -4.1565 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7954 3.4568 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4640 -0.3063 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2037 3.1578 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8493 -0.5592 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4883 -3.0493 -3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8493 -2.0831 -2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0799 -3.7589 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -0.9648 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3690 1.3085 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8837 -2.7599 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6247 0.4908 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1480 -3.5772 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6320 -3.6275 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1238 -3.9497 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1826 -3.8735 0.8274 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 23 1 0 0 0 0
3 30 1 0 0 0 0
4 31 2 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 46 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 57 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 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 58 1 0 0 0 0
34 36 2 0 0 0 0
34 59 1 0 0 0 0
35 37 2 0 0 0 0
35 60 1 0 0 0 0
36 37 1 0 0 0 0
36 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-(4-methoxyphenyl)benzamide
4.2 InChl
InChI=1S/C29H26N4O5/c1-29-25-22(23-16-21(38-3)12-13-24(23)31-25)14-15-32(29)28(36)33(27(29)35)19-8-4-17(5-9-19)26(34)30-18-6-10-20(37-2)11-7-18/h4-13,16,31H,14-15H2,1-3H3,(H,30,34)/t29-/m0/s1
4.3 InChlKey
SWGPVFNWKNBBSZ-LJAQVGFWSA-N
4.4 Canonical SMILES
C[C@@]12C3=C(CCN1C(=O)N(C2=O)C4=CC=C(C=C4)C(=O)NC5=CC=C(C=C5)OC)C6=C(N3)C=CC(=C6)OC
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
