3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-5.5665 1.5755 0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2540 -0.2558 1.3844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0973 0.4066 1.5296 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 -1.4460 0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5430 -0.4532 -0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 -1.4821 0.5363 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2498 -2.8791 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3394 -3.1662 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0151 -2.5488 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3364 1.1657 -0.5761 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7233 0.0849 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 -0.5045 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 2.4057 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6574 0.5925 -1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8948 -0.6223 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1518 3.1012 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6174 0.4965 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0546 0.5441 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8165 -0.6063 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6158 1.7379 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1767 -0.5616 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9759 1.7827 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7564 0.6329 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9539 -1.3439 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 -3.6022 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3112 -2.9524 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7210 -2.6581 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 -4.2328 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 -3.2607 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5745 -2.1846 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1628 -0.1265 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4767 2.1390 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9149 3.1398 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2652 -0.3154 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2460 1.3052 -2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7561 0.3397 -2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2906 -1.6039 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6836 2.4232 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4650 3.9390 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0637 3.5098 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3956 1.8350 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1572 1.4628 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4142 -1.5517 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0210 2.6418 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7861 -1.4553 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4275 2.7127 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8157 0.6681 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 41 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-hydroxy-2-methyl-N-[(2R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]butanamide
4.2 InChl
InChI=1S/C18H24N2O3/c1-3-18(2,23)17(22)19-15-10-7-13-20(15)16(21)12-11-14-8-5-4-6-9-14/h4-6,8-9,11-12,15,23H,3,7,10,13H2,1-2H3,(H,19,22)/b12-11+/t15-,18+/m1/s1
4.3 InChlKey
ZSSIVXBCHJDPDR-IHUUNXMQSA-N
4.4 Canonical SMILES
CCC(C)(C(=O)NC1CCCN1C(=O)C=CC2=CC=CC=C2)O
4.5 lsomeric SMILES
CC[C@@](C)(C(=O)N[C@H]1CCCN1C(=O)/C=C/C2=CC=CC=C2)O
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 |
| 米籽兰 |
Chu-lan Tree |
Aglaia odorata |
7. 相关靶点
8. 相关疾病
