3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
0.2290 -0.4014 1.0020 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.5811 1.6538 0.9057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9495 -3.8450 -1.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8637 4.0527 0.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9777 2.8307 1.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3964 -1.4681 0.4080 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.1869 -0.5076 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6384 -0.9359 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 -0.0205 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5273 -1.9689 1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 -1.0686 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2538 0.5733 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 -2.5641 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8188 -2.0921 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3984 0.0404 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8045 1.1546 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 -3.1987 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6053 0.5726 2.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9504 0.3337 -2.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2287 -0.9750 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1573 2.5021 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 -2.7385 -1.6246 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6423 0.0893 3.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4489 0.8603 -3.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2658 -1.4583 1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6560 3.0288 -2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8489 -1.6105 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4725 -0.9260 2.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8019 2.2078 -3.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0396 -0.4196 -1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3824 -1.7595 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 0.4731 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0694 1.5882 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7640 0.6222 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1068 -0.7178 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5941 1.3075 2.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3322 1.9127 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1934 2.8723 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6131 -1.4062 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4192 -1.3866 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2438 -0.0762 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5976 0.8975 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3812 0.2099 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0844 -2.2085 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9017 -2.8880 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 -1.9822 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1277 -0.6345 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 -3.4029 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 -2.8653 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5205 -1.7503 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 -1.2379 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 -3.5946 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 -4.0488 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0691 2.1772 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9795 1.3615 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6963 -0.7211 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0852 -1.4211 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0756 3.1631 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7122 -2.4493 -2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8032 0.5028 4.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5649 0.2209 -4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9101 -2.2514 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9355 4.0768 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2793 -1.3029 3.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1917 2.6174 -4.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7614 -3.5175 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6279 -0.2885 -2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2522 -2.6827 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8940 1.5434 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5009 -0.8888 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1315 2.1785 2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2879 0.4594 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7689 1.1110 2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9731 2.6577 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9359 1.0122 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0600 2.3178 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2600 4.8187 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 12 1 0 0 0 0
2 54 1 0 0 0 0
3 22 1 0 0 0 0
3 66 1 0 0 0 0
4 38 1 0 0 0 0
4 77 1 0 0 0 0
5 38 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 11 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 17 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 23 1 0 0 0 0
18 55 1 0 0 0 0
19 24 1 0 0 0 0
19 56 1 0 0 0 0
20 25 2 0 0 0 0
20 57 1 0 0 0 0
21 26 2 0 0 0 0
21 58 1 0 0 0 0
22 27 1 0 0 0 0
22 59 1 0 0 0 0
23 28 2 0 0 0 0
23 60 1 0 0 0 0
24 29 2 0 0 0 0
24 61 1 0 0 0 0
25 28 1 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 63 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
30 34 1 0 0 0 0
30 67 1 0 0 0 0
31 35 2 0 0 0 0
31 68 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
33 38 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
M CHG 2 1 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid
4.2 InChl
InChI=1S/C32H39NO5/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33(38)22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
4.3 InChlKey
NZZCEGUGWNGQJN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)C(CCC[N+]2(CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)[O-])O)C(=O)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
7. 相关靶点
8. 相关疾病
