3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 1 0 0 0 0 0999 V2000
2.9539 -2.3782 -0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 0.1645 0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2159 2.9331 -0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3296 0.8337 1.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8005 -2.4915 0.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3541 -2.8732 -0.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2467 -0.4298 -1.7872 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3773 3.2020 0.2006 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1085 -0.6250 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9048 -0.9755 -0.1664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2721 0.9115 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5247 -0.6997 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9881 -0.2071 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5169 1.5422 -0.5116 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8891 -1.1459 2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4269 -1.2716 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1159 0.7528 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7107 0.9221 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 1.0348 0.8351 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2265 -0.7462 -2.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2894 -0.1454 1.1204 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8624 -1.5439 0.8897 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6625 -1.6228 -0.4099 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6781 -0.4797 -0.4812 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0185 0.8706 -0.1752 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6925 2.4761 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0507 1.9920 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1598 1.1396 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 1.4049 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4658 -0.9808 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7860 -1.3521 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5766 1.4596 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8005 -1.0258 2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1058 -0.5932 2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 -2.2098 2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3891 -2.3638 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6420 -1.0326 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2824 -0.9323 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7885 1.4774 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0234 0.9854 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7502 1.4276 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1996 0.8678 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7417 -2.8685 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6396 -1.7106 -2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2752 -0.0736 -3.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1689 -0.8849 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9105 -0.1547 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 -1.8023 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9990 -1.6243 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4962 -0.6722 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 1.1376 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8812 2.6512 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 2.7160 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 3.1797 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 3.3112 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7663 1.8044 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5921 2.1099 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1925 -3.3657 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9614 -2.8939 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5292 -0.2586 -2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0516 3.9007 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 43 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 55 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 58 1 0 0 0 0
6 23 1 0 0 0 0
6 59 1 0 0 0 0
7 24 1 0 0 0 0
7 60 1 0 0 0 0
8 27 1 0 0 0 0
8 61 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 26 1 0 0 0 0
19 42 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S)-1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C19H34O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11-17,20-25H,5-6,8-9H2,1-4H3/t11-,12-,13-,14-,15+,16-,17+,19-/m1/s1
4.3 InChlKey
PKDTXFWHZWYNAH-ZABHBOMESA-N
4.4 Canonical SMILES
CC1=C[C@H](CC([C@]1(CC[C@@H](C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C)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
