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
-2.1378 -1.3033 2.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0158 -1.1332 -2.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8936 0.0153 -0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 1.4317 1.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5641 3.5986 -1.9411 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 -2.2943 -1.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9367 -1.0790 -0.1414 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 -1.7057 1.5306 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 1.7212 -0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0480 -2.4549 0.1903 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3413 -1.9345 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4457 -2.6376 -2.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2168 -1.6444 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8243 -1.7753 -2.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0840 -1.5449 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2127 -3.8933 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5303 -1.4754 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4377 -1.2079 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2652 -1.2570 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 -0.2737 0.1190 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6763 -0.7726 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2756 -0.8937 2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0954 -1.0045 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6576 1.0325 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6940 -0.4058 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4947 -0.4665 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 3.0082 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 2.9867 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0346 0.0551 -1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0368 3.2833 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 2.6660 1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4296 3.2589 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 2.6416 1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 2.9380 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 2.5205 -2.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 -3.7009 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 -2.4820 -3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6377 -2.2081 -2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6259 -0.7699 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2354 -4.2513 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5350 -4.5726 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 -3.9864 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5852 -1.8437 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6079 -0.0347 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7741 -0.7448 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1214 -0.9386 3.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3722 -1.9725 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0124 -0.4178 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6944 -1.1911 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2951 -0.1775 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 1.3242 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5730 3.7332 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6243 3.3386 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9494 -0.9434 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3422 0.7721 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0475 0.4121 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6747 2.4293 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0291 3.4874 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 2.3890 2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1460 2.9163 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2399 2.6311 -3.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6576 1.5400 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 2.5777 -3.1140 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 30 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 1 0 0 0 0
28 31 2 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 2 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 34 1 0 0 0 0
32 58 1 0 0 0 0
33 34 2 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
(2S)-2-[(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-[(2-methoxyphenyl)methyl]propanamide
4.2 InChl
InChI=1S/C26H28N4O5/c1-15(23(31)27-14-16-7-5-6-8-21(16)35-4)30-24(32)26(2)22-18(11-12-29(26)25(30)33)19-13-17(34-3)9-10-20(19)28-22/h5-10,13,15,28H,11-12,14H2,1-4H3,(H,27,31)/t15-,26-/m0/s1
4.3 InChlKey
QXZBWKNTBOEWLH-HAWMADMCSA-N
4.4 Canonical SMILES
C[C@@H](C(=O)NCC1=CC=CC=C1OC)N2C(=O)[C@@]3(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
