3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-1.6109 -2.8999 0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 2.3771 1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7238 -0.6230 -1.5248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5894 0.4900 0.9316 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 -0.9815 1.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6911 -0.7988 0.2666 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7553 -0.6746 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 0.4095 0.6396 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9610 0.1402 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5357 -1.6724 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4058 1.1926 1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0914 0.9664 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2938 -0.4380 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 1.5946 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3276 0.5419 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 -0.6340 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8048 1.3338 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1173 -1.0263 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 0.9413 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6065 -0.2387 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5974 -1.2708 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8363 -0.2351 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8106 -1.6817 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1161 0.4600 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9412 0.1171 -2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4419 0.9308 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4299 -1.5395 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1684 0.6633 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0733 2.0640 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4375 -0.3294 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3693 -1.5008 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1256 0.0795 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 1.7942 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4075 2.2239 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 1.9617 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 -1.2512 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2998 2.2534 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6207 -1.9467 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3262 1.5586 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0456 -1.4613 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 0 0 0
3 20 1 0 0 0 0
3 40 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 26 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 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 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
4.2 InChl
InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19)
4.3 InChlKey
GENSLUDVKWKQMX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 知母 |
rhizome of Common Amarrhe |
Rhizoma Anemarrhee |
7. 相关靶点
8. 相关疾病
