3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 60 0 1 0 0 0 0 0999 V2000
-1.2040 2.2624 -1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0512 -1.7200 -0.5608 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5744 -0.5869 0.7480 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 1.1820 -0.0422 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.5325 1.2640 0.1199 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9426 2.5887 0.8302 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1897 1.0232 -1.2621 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1412 2.8603 2.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6182 0.4634 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4569 2.6090 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 -0.1213 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3977 2.2568 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3993 1.8367 3.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8171 -0.6450 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7348 -0.4655 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3063 2.0414 -3.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1683 -2.8634 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4585 -1.2729 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3401 0.0232 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 -3.3317 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2498 -3.9488 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7353 -2.4652 1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7873 -1.5917 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6689 -0.2956 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3924 -1.1031 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8053 0.4467 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7608 3.4493 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6506 0.2812 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9337 2.9101 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4175 3.8510 2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8914 0.0463 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3708 1.2371 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8123 1.6836 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0202 2.8157 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7066 3.4251 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1870 -0.1796 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7035 -0.9261 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1002 3.2591 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 2.1261 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4942 2.2906 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 2.1028 4.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0892 0.8318 2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4530 1.8053 3.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5024 1.3937 -3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 1.6281 -3.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 3.0094 -3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9987 -1.6628 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8013 0.6380 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2997 -2.7245 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0235 -3.3433 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6999 -4.3489 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2126 -3.5966 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5295 -4.2035 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2826 -4.8612 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7896 -1.9120 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4546 -1.8473 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 -3.3581 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3504 -2.2212 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1393 0.0808 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4266 -1.3524 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
19 24 2 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 2 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate
4.2 InChl
InChI=1S/C21H35NO3/c1-8-16(2)20(22(6)15-17-12-10-9-11-13-17)18(24-7)14-19(23)25-21(3,4)5/h9-13,16,18,20H,8,14-15H2,1-7H3/t16-,18+,20-/m0/s1
4.3 InChlKey
FJVJLCHQFIDUCO-HQRMLTQVSA-N
4.4 Canonical SMILES
CCC(C)C(C(CC(=O)OC(C)(C)C)OC)N(C)CC1=CC=CC=C1
4.5 lsomeric SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)CC1=CC=CC=C1
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
