3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
-2.1770 0.7433 2.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1487 1.7832 -2.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8243 0.2413 -0.5464 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4273 -1.7833 1.2532 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5505 -3.1181 1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5314 2.5916 -0.7684 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0191 1.1014 -0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9281 1.3272 1.6811 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 -1.7877 -1.0495 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1428 2.3717 0.6274 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2565 1.8548 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5953 3.2247 -1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1143 1.8719 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 2.3798 -1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1524 1.3009 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3173 3.6257 1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6450 1.8323 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 1.3178 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2096 0.9861 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1225 0.1616 -0.0148 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5874 1.0622 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2439 0.4138 2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1070 0.4853 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5461 -1.2374 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6292 0.4899 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4579 0.1717 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 -3.0894 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0268 -3.0112 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9360 0.5896 -1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4301 -3.1030 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2549 -2.8461 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9585 -3.0291 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1337 -2.7719 -2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7405 -2.8634 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 -3.2869 2.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3674 4.2240 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0647 3.3325 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 2.9720 -2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4972 1.5137 -2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6601 4.4353 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3481 3.9962 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0884 3.4300 2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5461 1.2040 2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6551 0.2138 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6630 1.3291 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1114 0.1633 3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9630 -0.1977 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4860 1.5080 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6714 0.3941 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 -0.2735 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2453 -1.2493 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9343 -3.7486 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8087 -3.5190 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9494 0.3241 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2450 0.0083 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8265 1.6686 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0841 -3.2350 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 -2.7706 -3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7427 -2.6406 -2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8224 -2.8024 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3302 -3.3370 3.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 -2.4251 2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 -4.2322 2.6335 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 25 1 0 0 0 0
3 29 1 0 0 0 0
4 24 2 0 0 0 0
5 32 1 0 0 0 0
5 35 1 0 0 0 0
6 10 1 0 0 0 0
6 12 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 43 1 0 0 0 0
9 24 1 0 0 0 0
9 27 1 0 0 0 0
9 51 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 13 2 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 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 23 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 25 2 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
25 26 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
31 58 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(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-[(3-methoxyphenyl)methyl]propanamide
4.2 InChl
InChI=1S/C26H28N4O5/c1-15(23(31)27-14-16-6-5-7-17(12-16)34-3)30-24(32)26(2)22-19(10-11-29(26)25(30)33)20-13-18(35-4)8-9-21(20)28-22/h5-9,12-13,15,28H,10-11,14H2,1-4H3,(H,27,31)/t15-,26?/m1/s1
4.3 InChlKey
HREOLPRMWYAWMI-GJNAARLKSA-N
4.4 Canonical SMILES
C[C@H](C(=O)NCC1=CC(=CC=C1)OC)N2C(=O)C3(C4=C(CCN3C2=O)C5=C(N4)C=CC(=C5)OC)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
