3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
10.3457 0.4359 0.6839 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.0438 -1.0020 -1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9062 -2.2746 0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7883 1.9824 -0.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2486 -0.2977 -0.4758 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 -0.3232 -0.2577 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1852 -0.1308 -0.3220 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9191 1.1956 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3367 -1.1966 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4346 1.0359 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7140 0.1784 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1549 2.3598 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7864 -0.7963 2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6627 2.2119 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7017 -1.0797 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1146 -2.3209 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 0.0833 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7488 -2.4002 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 0.0039 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0203 -1.2378 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4442 -1.3206 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7612 0.7675 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2955 0.8740 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5823 1.7604 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2536 -0.3204 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9580 1.6609 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6295 -0.4199 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4817 0.5707 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6273 -0.5709 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5034 1.6719 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7359 1.8916 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3926 -1.4675 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8322 -2.1180 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6538 0.3562 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8471 0.5773 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6647 0.9060 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2504 0.6262 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7592 2.8079 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9404 3.0623 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2915 0.0898 2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9436 -1.6102 2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 -0.5987 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9170 1.5444 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0972 1.8015 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1251 3.1853 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7103 -3.2283 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3620 1.0665 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3023 -3.3777 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 0.9336 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9084 0.4526 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0325 -1.2420 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1909 2.6126 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6212 -1.0947 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6085 2.4406 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0212 -1.2721 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 21 2 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 50 1 0 0 0 0
6 23 1 0 0 0 0
6 51 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 47 1 0 0 0 0
18 20 2 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(4-bromobenzoyl)-4-[(2S)-2-ethylhexoxy]benzohydrazide
4.2 InChl
InChI=1S/C22H27BrN2O3/c1-3-5-6-16(4-2)15-28-20-13-9-18(10-14-20)22(27)25-24-21(26)17-7-11-19(23)12-8-17/h7-14,16H,3-6,15H2,1-2H3,(H,24,26)(H,25,27)/t16-/m0/s1
4.3 InChlKey
WTBHWGMGUJQNKW-INIZCTEOSA-N
4.4 Canonical SMILES
CCCC[C@H](CC)COC1=CC=C(C=C1)C(=O)NNC(=O)C2=CC=C(C=C2)Br
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
