3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-1.0459 0.8089 0.4075 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 -1.0827 0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 2.8672 0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0999 1.2878 -1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2020 -0.7074 0.1639 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.2539 -0.5539 0.0025 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9921 -1.2733 1.1706 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1785 -0.5223 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3975 -0.6700 1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5601 0.0543 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0802 -1.2236 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2122 -1.2164 2.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5491 -0.1965 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2395 -0.8423 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 -2.2106 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 -1.4526 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4563 1.6229 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3414 -2.8207 -1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 -2.4417 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 0.2828 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2718 3.8514 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3550 0.3529 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9955 0.9173 1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3339 5.1687 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1176 -2.3340 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7837 -0.0063 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3894 -1.5425 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3152 0.3574 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 -1.2577 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1738 -0.0091 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 1.1180 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2784 -1.7823 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 -0.1882 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7992 -1.6666 3.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1654 -0.2699 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5404 0.8493 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0493 -0.7954 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2070 -0.0884 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 -2.5704 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 -3.5957 -2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4482 -2.9212 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2906 0.8491 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 3.5289 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3259 3.9676 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0991 -0.2061 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3210 -0.1046 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6962 1.3874 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6792 0.3838 2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0035 0.8649 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3007 1.9672 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6701 5.4947 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7923 5.9455 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9138 5.0633 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 17 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 18 2 0 0 0 0
15 39 1 0 0 0 0
16 19 2 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] ethyl carbonate
4.2 InChl
InChI=1S/C19H29NO4/c1-6-22-18(21)24-19(10-11-20(5)13-15(19)4)16-8-7-9-17(12-16)23-14(2)3/h7-9,12,14-15H,6,10-11,13H2,1-5H3/t15-,19+/m0/s1
4.3 InChlKey
OJGKBIRRFPYKKZ-HNAYVOBHSA-N
4.4 Canonical SMILES
CCOC(=O)OC1(CCN(CC1C)C)C2=CC(=CC=C2)OC(C)C
4.5 lsomeric SMILES
CCOC(=O)O[C@@]1(CCN(C[C@@H]1C)C)C2=CC(=CC=C2)OC(C)C
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
