3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
-1.6964 1.9178 -3.1153 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9752 1.0190 0.8906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6307 2.6569 -0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9757 -0.0343 -2.7447 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1057 0.2123 -0.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 -0.8021 -0.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6141 0.3594 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0131 -3.2440 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9144 -3.0031 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8723 1.7196 1.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9806 -0.7411 1.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5427 2.7147 1.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5984 -0.0366 1.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8061 -2.2484 0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3110 -0.2857 -0.4026 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8800 0.2410 0.4309 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3089 0.6147 -1.6636 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8512 0.8801 -0.5867 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2005 0.6692 -1.9494 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3863 1.2680 1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6198 -0.2767 0.4007 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0120 1.9669 -1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8879 1.9463 0.9570 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8996 -0.8624 0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7053 -2.0369 -0.2581 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0287 0.7390 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1091 -2.0830 0.3455 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8538 0.3737 0.8350 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7825 -0.7118 0.2858 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2886 -0.0456 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4575 1.7658 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3678 0.3267 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3928 -1.1555 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5513 -0.4106 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5762 -1.8930 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6555 -1.5205 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 -1.3207 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3627 -0.5846 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9799 1.9543 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 -0.2758 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1638 2.0079 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1627 0.7449 2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4914 -0.9366 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 1.8409 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8274 2.6379 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 2.7068 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 -0.9100 -2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7068 -1.0291 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7590 -1.9818 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0810 -2.4599 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6464 0.2129 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0653 -0.4849 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6216 2.0029 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4032 1.8572 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 -3.3115 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9443 -2.7043 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7392 -0.9282 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2928 1.1909 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5778 -1.4808 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9445 3.5928 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6443 -2.7555 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3460 0.7513 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6949 -2.9772 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 47 1 0 0 0 0
5 18 1 0 0 0 0
5 26 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 24 1 0 0 0 0
7 28 1 0 0 0 0
8 25 1 0 0 0 0
8 55 1 0 0 0 0
9 27 1 0 0 0 0
9 56 1 0 0 0 0
10 26 2 0 0 0 0
11 29 1 0 0 0 0
11 57 1 0 0 0 0
12 31 1 0 0 0 0
12 60 1 0 0 0 0
13 34 1 0 0 0 0
13 62 1 0 0 0 0
14 36 1 0 0 0 0
14 63 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 34 1 0 0 0 0
32 58 1 0 0 0 0
33 35 2 0 0 0 0
33 59 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4S,5R,6S,7R,8S)-5-chloro-4-hydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-6-yl] 3,4-dihydroxybenzoate
4.2 InChl
InChI=1S/C22H27ClO13/c23-18-17(35-19(30)7-1-2-9(25)10(26)3-7)8-4-12-32-6-22(18,31)13(8)20(34-12)36-21-16(29)15(28)14(27)11(5-24)33-21/h1-3,8,11-18,20-21,24-29,31H,4-6H2/t8-,11-,12-,13-,14-,15+,16-,17+,18-,20?,21+,22-/m1/s1
4.3 InChlKey
LWSJXQHGEHCKGM-UPOGJTRQSA-N
4.4 Canonical SMILES
C1[C@H]2[C@@H]([C@H]([C@@]3([C@H]2C(O[C@H]1OC3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)Cl)OC(=O)C5=CC(=C(C=C5)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
