3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 78 0 1 0 0 0 0 0999 V2000
-1.6044 0.9715 3.5203 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 -1.0012 -0.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3990 2.0154 -0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5086 -0.5114 -3.7490 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0010 0.0280 0.5989 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0591 -0.1356 1.4786 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1111 1.5109 -0.8037 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 0.4992 -1.6591 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 0.5814 1.9337 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1340 -0.0250 -0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7166 2.0066 1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0110 1.1587 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8512 2.0844 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2777 0.5036 2.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2968 -0.4321 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 3.0297 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8475 -1.3629 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6835 2.6452 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4526 -0.4280 1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2824 4.1800 1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8567 -2.2021 -1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4938 -1.7536 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8186 3.3560 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1583 -3.8226 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5120 -3.4319 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 -2.9835 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4156 4.8991 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1707 4.4912 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3941 0.0902 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8633 -1.2473 2.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 -5.1369 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7463 -0.2107 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2156 -1.5484 2.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9986 0.9489 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2499 -6.0811 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3730 -4.9858 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1571 -1.0301 1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9591 1.2249 -2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6284 0.7991 -3.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4537 1.4713 -3.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5546 0.5125 -4.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2439 -0.6775 -4.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7655 -0.0934 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6999 0.0973 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0569 2.7215 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0383 2.2967 2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 1.0120 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7035 4.5107 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3576 -1.9117 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 -1.1131 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4067 3.0411 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 -4.0734 -2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6506 -3.2653 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7085 5.7860 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0472 5.0647 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1407 -1.6625 3.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7532 -5.6423 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4939 0.1888 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5353 -2.1870 3.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 -6.2172 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 -7.0667 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3778 -5.6968 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8701 -5.9603 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8275 -4.3331 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5859 -4.5586 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2100 -1.2639 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7726 -0.3967 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7413 1.0275 -3.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 2.2990 -2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2659 2.5204 -3.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4687 0.6682 -4.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9891 -1.6795 -4.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 34 2 0 0 0 0
4 39 1 0 0 0 0
4 42 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 47 1 0 0 0 0
8 34 1 0 0 0 0
8 38 1 0 0 0 0
8 67 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 13 2 0 0 0 0
13 16 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
19 29 1 0 0 0 0
19 30 2 0 0 0 0
20 27 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 26 2 0 0 0 0
22 50 1 0 0 0 0
23 28 1 0 0 0 0
23 51 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 31 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 32 2 0 0 0 0
29 34 1 0 0 0 0
30 33 1 0 0 0 0
30 56 1 0 0 0 0
31 35 1 0 0 0 0
31 36 1 0 0 0 0
31 57 1 0 0 0 0
32 37 1 0 0 0 0
32 58 1 0 0 0 0
33 37 2 0 0 0 0
33 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
38 39 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
40 70 1 0 0 0 0
41 42 2 0 0 0 0
41 71 1 0 0 0 0
42 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(furan-2-ylmethyl)benzamide
4.2 InChl
InChI=1S/C34H30N4O4/c1-20(2)21-13-15-22(16-14-21)31-30-26(24-9-3-5-11-27(24)36-30)18-29-33(40)38(34(41)37(29)31)28-12-6-4-10-25(28)32(39)35-19-23-8-7-17-42-23/h3-17,20,29,31,36H,18-19H2,1-2H3,(H,35,39)/t29-,31?/m0/s1
4.3 InChlKey
DWMBNTXPYVHBLQ-QHSFNAQHSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C2C3=C(C[C@@H]4N2C(=O)N(C4=O)C5=CC=CC=C5C(=O)NCC6=CC=CO6)C7=CC=CC=C7N3
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
