3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
2.8521 -0.6664 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7970 1.3179 1.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4818 1.2205 0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 2.7829 0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0484 -1.3565 -1.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4831 -3.5179 -0.7566 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 -3.1729 0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4973 -3.1945 0.7811 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2126 0.7494 -0.3403 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1001 1.4136 0.4712 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1879 -0.7709 -0.1806 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7537 0.7322 0.2261 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7783 -1.3122 -0.3837 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5507 1.4721 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 1.4308 -0.2269 C 1 0 0 0 0 0 0 0 0 0 0 0
3.6915 -2.7461 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3570 0.1941 -0.2982 C 1 0 0 0 0 0 0 0 0 0 0 0
0.5015 1.3547 0.6693 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.4164 2.6748 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5441 1.6861 -2.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6673 2.4187 0.6375 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.2905 0.4050 -0.6433 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.3469 2.3807 1.0856 C 1 0 0 0 0 0 0 0 0 0 0 0
0.0298 0.3669 -0.1953 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.5153 -0.1313 1.0490 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.9181 -0.6194 -1.2827 C 1 0 0 0 0 0 0 0 0 0 0 0
-5.2342 -1.2701 1.4116 C 1 0 0 0 0 0 0 0 0 0 0 0
-5.6370 -1.7584 -0.9201 C 1 0 0 0 0 0 0 0 0 0 0 0
-5.7950 -2.0837 0.4271 C 1 0 0 0 0 0 0 0 0 0 0 0
5.1452 1.0319 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3461 1.4054 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5778 -1.0528 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4672 0.9080 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4309 -1.2334 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5635 1.0036 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7677 2.8125 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7100 -1.1212 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4914 2.6836 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4417 2.6249 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9985 3.6387 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0510 0.8678 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5571 1.7981 -2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9960 2.6022 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 3.2378 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 -0.3800 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0163 3.1527 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6376 -0.4654 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0828 0.4863 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8256 -0.4186 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4412 -4.4641 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3533 -1.5190 2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0688 -2.3849 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8132 -3.6378 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 9 1 0 0 0 0
3 35 1 0 0 0 0
4 10 1 0 0 0 0
4 36 1 0 0 0 0
5 11 1 0 0 0 0
5 37 1 0 0 0 0
6 16 1 0 0 0 0
6 50 1 0 0 0 0
7 16 2 0 0 0 0
8 29 1 0 0 0 0
8 53 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
M ISO 8 15 13 17 13 18 13 21 13 22 13 23 13 24 13 25 13
M ISO 4 26 13 27 13 28 13 29 13
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)propan-2-yl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1/i3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1
4.3 InChlKey
KHZOXXYQSBJDHB-CJVPVOHPSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O
4.5 lsomeric SMILES
CC(C)([13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)O)[13C]2=[13CH][13CH]=[13C]([13CH]=[13CH]2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)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
7. 相关靶点
8. 相关疾病
