3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-1.8540 -4.0582 -1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 -2.9201 0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3160 -1.4574 2.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5542 -1.8818 0.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -3.8170 -1.7784 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7668 0.4154 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 -2.0575 0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8020 0.0694 -0.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6627 2.6563 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4493 2.8113 0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9753 2.7854 -1.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 4.6872 1.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6508 3.2412 1.5821 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8355 2.7086 -1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9288 0.1981 -2.9655 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 -3.0785 -0.8853 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2965 -2.7045 -1.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5608 -2.9924 0.5881 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9561 -2.9808 1.2704 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9089 -2.3584 0.2213 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1538 -2.8660 -1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2350 -1.7189 0.9161 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9471 -2.2441 2.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8612 -1.5964 3.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3595 -0.7315 0.6488 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7477 -0.9892 0.0630 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6320 0.2541 0.1605 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5135 1.6094 0.2846 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9007 1.4949 -0.3519 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7192 2.7740 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 3.5435 -0.4472 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6688 3.9891 0.4347 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4983 2.7846 0.8795 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9199 1.9546 -0.3363 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6945 1.5998 -1.1886 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0723 0.8756 -2.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6276 -2.1514 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0029 -3.8776 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2631 -4.0174 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9811 -1.2715 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5748 -1.8578 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 -2.9989 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2415 -0.8574 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8321 -2.2882 3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7525 -2.5113 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 -1.1278 3.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 -3.6273 -2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4424 -0.5834 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6678 -1.3236 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 0.4047 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5885 1.7603 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8176 1.4480 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 3.7283 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6013 2.6227 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4317 -1.7800 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5204 -0.0851 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 4.4447 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7304 2.7147 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3114 4.6894 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 2.1710 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4540 1.0560 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0181 0.9627 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8542 0.1333 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4095 1.5751 -3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6420 5.4399 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1665 2.4573 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3392 3.4068 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1976 -0.2746 -3.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 20 1 0 0 0 0
2 45 1 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 47 1 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
7 26 1 0 0 0 0
7 55 1 0 0 0 0
8 27 1 0 0 0 0
8 56 1 0 0 0 0
9 29 1 0 0 0 0
9 58 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 31 1 0 0 0 0
11 35 1 0 0 0 0
12 32 1 0 0 0 0
12 65 1 0 0 0 0
13 33 1 0 0 0 0
13 66 1 0 0 0 0
14 34 1 0 0 0 0
14 67 1 0 0 0 0
15 36 1 0 0 0 0
15 68 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 44 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 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 30 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
34 35 1 0 0 0 0
34 61 1 0 0 0 0
35 36 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H32O15/c22-3-7-11(25)13(27)15(29)19(33-7)32-4-8-12(26)14(28)16(30)20(34-8)35-18-9-6(1-2-31-18)10(24)17-21(9,5-23)36-17/h1-2,6-20,22-30H,3-5H2/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17+,18+,19+,20+,21-/m1/s1
4.3 InChlKey
DTNSOISBYQKHCS-XTOBSYSVSA-N
4.4 Canonical SMILES
C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)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
