3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
1.9766 0.8183 -1.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2156 -0.6613 0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 2.7671 -0.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7079 1.2572 0.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0332 -2.1780 0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6854 0.7599 -0.1247 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1054 3.4955 -0.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 -1.4273 -2.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8399 -2.0398 -2.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3127 -1.0960 -1.7857 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0809 -4.6818 -0.8996 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9468 -0.3785 0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0454 -4.7474 1.7721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6499 5.4105 0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 2.3085 2.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 -2.3703 2.4854 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0138 1.3718 -0.2690 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3241 0.6617 -0.4760 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8961 2.8688 -0.5560 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3018 3.4708 0.1823 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4605 1.3993 0.2319 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0731 0.2518 -0.4359 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0316 -1.5764 -0.6815 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0516 -0.3263 -1.4583 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1673 -2.6597 -1.3250 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3309 -0.8229 -0.7845 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4640 -3.5605 -0.2645 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8945 0.2262 0.1741 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6094 -4.0887 0.6906 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8032 0.7465 1.1126 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4939 -2.9516 1.2184 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5226 4.9375 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3002 1.8812 2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 -3.4757 2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7142 1.0603 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0457 0.8002 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6944 1.8184 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6347 -0.4600 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9323 1.5764 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8724 -0.7021 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5212 0.3162 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3137 1.2273 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 0.6346 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 3.0268 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1657 3.4049 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 1.3277 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6844 -0.5453 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5748 -1.0753 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2876 0.4206 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7805 -3.2760 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1547 -1.7720 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2612 -3.0363 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3326 1.0524 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 -4.8384 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4299 -0.0558 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9168 -2.2826 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3455 5.5484 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7326 5.0512 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1882 3.3764 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1288 1.5563 2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6200 2.7380 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3324 -4.0933 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3445 -4.0585 2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 -2.0875 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3939 -1.4865 -2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5863 0.4396 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6677 2.1087 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4854 -0.2719 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 -5.1547 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5607 -1.0863 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5683 -4.0846 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7741 6.3433 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5676 3.0334 3.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 -2.7257 2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2442 2.8036 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1399 -1.2635 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4371 2.3689 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3304 -1.6837 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4847 0.1275 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
4 30 1 0 0 0 0
5 23 1 0 0 0 0
5 31 1 0 0 0 0
6 21 1 0 0 0 0
6 35 1 0 0 0 0
7 19 1 0 0 0 0
7 59 1 0 0 0 0
8 24 1 0 0 0 0
8 64 1 0 0 0 0
9 25 1 0 0 0 0
9 65 1 0 0 0 0
10 26 1 0 0 0 0
10 68 1 0 0 0 0
11 27 1 0 0 0 0
11 69 1 0 0 0 0
12 28 1 0 0 0 0
12 70 1 0 0 0 0
13 29 1 0 0 0 0
13 71 1 0 0 0 0
14 32 1 0 0 0 0
14 72 1 0 0 0 0
15 33 1 0 0 0 0
15 73 1 0 0 0 0
16 34 1 0 0 0 0
16 74 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 32 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 33 1 0 0 0 0
30 55 1 0 0 0 0
31 34 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 36 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 75 1 0 0 0 0
38 40 2 0 0 0 0
38 76 1 0 0 0 0
39 41 2 0 0 0 0
39 77 1 0 0 0 0
40 41 1 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2/t11-,12+,13-,14-,15+,16-,17+,18-,19-,20+,21+,22-,23+,24+,25-/m1/s1
4.3 InChlKey
BEDWWZCYHCGAKV-NERULQDISA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 大枣 |
Jujube Chinese date |
Fructus Zizyphi Jujubae |
7. 相关靶点
8. 相关疾病
