3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
3.4897 1.7844 0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3677 -3.0719 -1.5062 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7159 -1.7758 1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3426 -1.9748 0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6665 -0.8907 -1.0583 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0804 -0.4036 0.0239 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9379 2.7370 -0.4059 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0756 0.5464 -1.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6930 -0.5226 -0.2952 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9146 1.3750 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2503 -1.2233 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3420 0.9295 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2524 0.7140 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4661 1.0044 -2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6129 -1.9130 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0529 2.0574 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0352 -1.4645 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1372 -0.6442 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2305 3.1739 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2346 -0.3758 0.9100 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3137 2.2513 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1304 -1.4526 1.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0844 -1.2663 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6090 4.4662 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5123 -0.5498 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5210 -0.1252 -1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7055 3.5375 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8649 4.6282 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4103 -1.3693 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8670 -1.3188 2.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 -0.2281 -2.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7915 -0.8501 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2809 -3.1332 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 -3.5042 2.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0470 -1.1473 1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 -0.9607 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0504 -0.9448 -2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 -2.3078 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8252 2.0403 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 0.3949 -2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6108 0.9506 -3.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4634 -1.1160 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 -2.3402 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7263 3.3296 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2860 0.5990 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9889 1.4204 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1561 -2.4586 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0013 -1.3780 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0501 5.3151 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3882 -0.3746 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6239 -1.5542 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5555 0.1702 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8087 0.3722 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 3.6832 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1869 5.6188 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9662 -1.4963 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 -0.3220 3.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8775 -2.0532 3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 0.1780 -3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8224 -0.9268 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 -3.2675 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0892 -3.7865 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7578 -3.3697 3.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1033 -2.8546 3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5701 -4.5438 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7430 -1.7762 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6189 -0.3803 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3529 -0.6777 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 23 1 0 0 0 0
3 33 1 0 0 0 0
4 29 1 0 0 0 0
4 35 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 44 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 12 2 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 21 2 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 23 2 0 0 0 0
18 26 1 0 0 0 0
19 24 2 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
21 27 1 0 0 0 0
21 46 1 0 0 0 0
22 30 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 29 1 0 0 0 0
24 28 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 31 2 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
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
33 34 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-butan-2-yl-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
4.2 InChl
InChI=1S/C28H33N3O4/c1-6-17(3)30-16-23(32)31-15-20(18-12-10-14-22(34-5)25(18)35-7-2)24-19-11-8-9-13-21(19)29-26(24)28(31,4)27(30)33/h8-14,17,20,29H,6-7,15-16H2,1-5H3/t17?,20?,28-/m0/s1
4.3 InChlKey
GDHKBOZSAUODSU-RGSJVASWSA-N
4.4 Canonical SMILES
CCC(C)N1CC(=O)N2CC(C3=C([C@]2(C1=O)C)NC4=CC=CC=C43)C5=C(C(=CC=C5)OC)OCC
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
