3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-4.2068 0.5680 0.9508 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 1.2524 0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4724 -0.1777 3.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0825 1.4152 -1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7623 -0.6192 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7499 2.8890 0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2160 1.4114 0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3477 -1.0475 -0.7765 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5062 -0.3085 -1.4738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6948 -3.1139 -1.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8078 0.5535 0.7872 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1322 0.0410 0.1637 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5639 -0.4591 1.9351 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0880 -1.4911 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 -1.8023 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6955 0.6379 -0.2785 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2969 0.4963 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1658 -0.5082 2.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6557 0.7953 -0.3072 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3301 1.1437 -1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8292 1.4932 0.3805 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1685 0.9481 -0.1158 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1849 -0.5805 -0.0976 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9382 -1.1452 -0.7825 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5520 0.2736 -1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8739 -2.6654 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9634 1.5540 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8628 -1.9999 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0442 -1.8835 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3245 -2.5134 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1339 -2.2665 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4709 -0.3745 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1668 0.4906 2.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1670 -1.1168 3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5696 -0.9463 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 0.2031 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6199 1.0645 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2437 0.6967 3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4294 1.5501 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7616 1.3848 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3905 1.3350 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2473 -0.9318 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 -0.8801 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5980 0.6569 -3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8286 -2.9909 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -3.1427 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8844 3.2020 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0499 1.0385 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2978 -0.7459 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9398 -2.6817 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 36 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 22 1 0 0 0 0
7 48 1 0 0 0 0
8 23 1 0 0 0 0
8 49 1 0 0 0 0
9 25 2 0 0 0 0
10 26 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 25 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde
4.2 InChl
InChI=1S/C16H24O10/c1-15(22)2-3-16(23)7(4-17)6-24-14(12(15)16)26-13-11(21)10(20)9(19)8(5-18)25-13/h4,6,8-14,18-23H,2-3,5H2,1H3/t8-,9-,10+,11-,12-,13+,14+,15+,16+/m1/s1
4.3 InChlKey
HDUJICSWDUDSBC-PGELYSMJSA-N
4.4 Canonical SMILES
CC1(CCC2(C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O)O)O
4.5 lsomeric SMILES
C[C@@]1(CC[C@]2([C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
