3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 71 0 1 0 0 0 0 0999 V2000
3.3474 1.3432 -0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0972 -0.7564 -1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2082 -0.4747 -0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8519 -0.4192 0.1398 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 -0.8593 0.4085 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4038 -2.0741 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7775 -1.4979 -0.1478 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8069 -1.0289 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 -2.4823 2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2929 -3.3024 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2642 -0.9915 1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 -0.4706 -2.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 0.9187 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1772 -0.0679 -3.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 1.9169 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3368 -0.9967 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6854 -1.4860 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4979 1.8800 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8580 2.8974 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8273 -0.7220 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4904 2.8238 1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 3.8412 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8045 3.8044 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7976 -2.7346 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7162 0.6181 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0815 -1.2066 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2113 2.7840 3.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 4.8893 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0518 -3.2193 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1937 -2.4553 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1254 0.5772 -2.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4471 -1.0485 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2033 -2.3103 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 -0.3375 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3868 -1.9086 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 -3.0580 2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 -3.1211 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8055 -1.6197 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1662 -3.0451 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 -3.7367 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7309 -4.0814 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6794 -0.1172 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0994 -0.6594 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 -1.3930 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4965 -1.2431 -2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5064 0.3974 -2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3144 -1.0067 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8244 0.7283 -3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6833 0.2998 -4.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8060 -0.9192 -3.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 1.1310 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3802 2.9225 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5755 4.5398 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 -3.3443 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3599 1.3324 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 1.0479 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 3.3678 3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2236 3.1916 3.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3133 1.7551 3.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 4.5295 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8086 5.8094 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 5.1524 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 -4.1923 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1326 -2.8971 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4948 -0.1148 -3.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0223 1.5721 -3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1659 0.2612 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2343 -0.3318 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4869 -1.1875 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6676 -1.9708 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 2 0 0 0 0
3 26 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
5 16 1 0 0 0 0
5 47 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 14 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 15 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 20 2 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 51 1 0 0 0 0
19 22 2 0 0 0 0
19 52 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
23 53 1 0 0 0 0
24 29 2 0 0 0 0
24 54 1 0 0 0 0
25 31 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 30 2 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide
4.2 InChl
InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m0/s1
4.3 InChlKey
LZWZPGLVHLSWQX-DEOSSOPVSA-N
4.4 Canonical SMILES
CCCC(C(C)(C)C)N(C(=O)C1=CC(=CC(=C1)C)C)NC(=O)C2=C(C(=CC=C2)OC)CC
4.5 lsomeric SMILES
CCC[C@@H](C(C)(C)C)N(C(=O)C1=CC(=CC(=C1)C)C)NC(=O)C2=C(C(=CC=C2)OC)CC
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
