3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
-3.7915 0.5308 -0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 1.3280 -2.9831 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 2.6382 0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2680 4.1853 0.9418 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4857 -0.0247 -0.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1136 1.2108 2.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9479 -0.6148 2.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8077 3.1091 3.4818 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6290 -0.8583 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0768 -1.6677 -1.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4198 -1.2385 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0132 -3.1676 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3555 -2.7383 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8006 -3.5475 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6673 1.3001 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6507 1.4927 -2.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6548 0.5029 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4721 1.7978 -1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6282 1.0174 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8262 0.2231 -3.0144 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5503 2.3633 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5762 -1.0676 -2.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3552 2.8610 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3942 3.1437 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1468 -1.0720 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3134 -2.4323 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 -2.3986 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 -1.9196 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 -0.5609 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 -2.8360 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 -0.1185 2.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5056 -2.3936 1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2834 -1.0349 2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 1.9872 2.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5742 -1.0979 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4588 -1.4199 -2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1007 -1.3818 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4650 -0.9232 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0353 -0.6846 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4073 -3.7149 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9663 -3.4722 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3287 -3.0169 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9881 -2.9860 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8698 -3.3784 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6758 -4.6170 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1574 2.4264 -2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2368 1.0897 -3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1296 -0.4344 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0208 0.9069 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7155 0.1964 -2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4585 0.1378 -4.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8940 -1.9166 -2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4216 -1.2071 -3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5481 3.4663 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3056 -2.8103 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5700 -3.1199 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9294 -1.7563 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 -3.4019 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0143 1.4634 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2792 1.9943 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4012 4.6061 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3939 0.1340 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 -3.8966 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2921 -3.1178 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7641 2.3695 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9203 1.3912 3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 -1.3838 2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 3.7103 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6184 3.6773 3.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 20 1 0 0 0 0
2 59 1 0 0 0 0
3 21 1 0 0 0 0
3 60 1 0 0 0 0
4 24 1 0 0 0 0
4 61 1 0 0 0 0
5 25 2 0 0 0 0
6 31 1 0 0 0 0
6 34 1 0 0 0 0
7 33 1 0 0 0 0
7 67 1 0 0 0 0
8 34 1 0 0 0 0
8 68 1 0 0 0 0
8 69 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 32 2 0 0 0 0
30 63 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-5-hydroxyheptan-3-one
4.2 InChl
InChI=1S/C26H35NO7/c27-16-33-24-13-17(8-11-22(24)30)6-9-19(28)15-20(29)10-7-18-12-23(31)26(32)25(14-18)34-21-4-2-1-3-5-21/h8,11-14,20-21,29-32H,1-7,9-10,15-16,27H2/t20-/m1/s1
4.3 InChlKey
JVSRQUXUCHTKJW-HXUWFJFHSA-N
4.4 Canonical SMILES
C1CCC(CC1)OC2=CC(=CC(=C2O)O)CC[C@H](CC(=O)CCC3=CC(=C(C=C3)O)OCN)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
