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
3.6371 -0.4279 0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5213 -0.4993 1.6507 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6314 -0.7298 0.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -0.8998 -0.2865 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1520 -0.4450 -0.5680 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 -2.8577 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5432 -2.3452 -0.3265 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5642 -2.8103 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8348 -4.4033 -1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7859 -2.3589 -2.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2258 -2.3896 -2.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2378 -2.2834 2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 -0.0582 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2293 -2.8012 3.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2413 1.3954 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7531 -0.2758 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0930 0.2265 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4546 2.1446 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 2.0210 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2472 -0.5158 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2194 3.5195 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 3.3960 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7710 4.1452 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1842 1.4659 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1588 -1.8461 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4927 -0.0188 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4495 4.3214 2.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0775 4.0650 -2.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4297 1.9628 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5840 1.2204 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5716 -1.7738 2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8598 -0.1439 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5702 -2.7595 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5083 -3.9051 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6068 -2.6125 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 -4.8013 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 -4.7846 -2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6566 -4.8226 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8954 -2.8786 -3.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 -1.2933 -3.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2338 -2.5455 -2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 -1.2994 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4305 -2.7621 -3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0340 -2.7631 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2340 -2.6220 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 -1.1944 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 -0.2096 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9627 -2.4391 4.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2337 -3.8955 3.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2437 -2.4578 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8041 1.6560 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 1.4449 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5876 5.2171 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 2.0607 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8143 -2.5577 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1639 -2.2957 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2778 3.7198 3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7645 5.1746 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 4.6951 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4663 3.5637 -3.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4143 5.1062 -2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0163 4.0485 -2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4995 2.9287 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5148 1.6709 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9308 -1.0837 3.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 -2.7626 2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6067 -1.4373 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6590 -0.8437 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8937 -0.0232 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0677 0.7910 0.2730 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'-[(3R)-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-/m1/s1
4.3 InChlKey
LZWZPGLVHLSWQX-XMMPIXPASA-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
