3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 79 0 1 0 0 0 0 0999 V2000
2.2084 0.8627 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 2.6098 -0.7085 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1709 0.4692 0.9141 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 -1.8630 -0.1344 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 1.3033 2.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1697 3.5336 1.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 4.3381 -0.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5101 -3.2095 1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9867 -5.4626 -0.2716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0764 -4.7448 -1.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5936 -5.0568 0.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 1.8243 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 0.8545 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1767 1.8199 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7476 0.4099 0.9229 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8293 -0.0836 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2840 -0.3021 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5860 1.0057 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1199 1.4148 2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 3.2786 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 2.0151 -1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5271 0.3053 0.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4424 1.2304 0.8598 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4508 2.6294 0.2407 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1652 2.1204 -0.6862 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0314 3.1573 0.0325 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1237 2.1547 -1.8624 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3540 -1.0007 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 -1.0819 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3819 -3.1786 0.3872 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8770 -4.1117 -0.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3412 3.1503 -2.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4184 -3.7968 -1.0592 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4629 -3.7564 0.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1583 -2.8390 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5616 2.3819 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5702 2.3489 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4478 -0.1527 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9011 0.0155 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4780 -1.3758 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1403 0.0401 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0399 1.3074 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5968 2.0160 3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0390 1.5596 2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3277 0.3613 2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6551 3.9567 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5047 3.6189 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1069 3.4230 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7357 3.0077 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9061 1.6981 -2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 0.2014 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4625 0.8330 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9742 2.6024 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5384 1.9904 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5818 3.4478 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4906 1.1667 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9838 -1.0158 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3966 -1.5518 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 -2.0313 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0546 -0.9686 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3741 -0.7435 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 -3.5551 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5017 -0.4446 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 -4.0179 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0185 4.1546 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4006 3.2292 -3.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2123 2.8566 -3.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3809 -2.8133 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4724 -3.4217 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0443 1.5331 2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0633 3.1703 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 4.1037 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 -1.7930 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3938 -2.9059 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 -5.6397 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0009 -4.5121 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1832 -4.9822 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
2 27 1 0 0 0 0
3 15 1 0 0 0 0
3 63 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 23 1 0 0 0 0
5 70 1 0 0 0 0
6 24 1 0 0 0 0
6 71 1 0 0 0 0
7 26 1 0 0 0 0
7 72 1 0 0 0 0
8 30 1 0 0 0 0
8 35 1 0 0 0 0
9 31 1 0 0 0 0
9 75 1 0 0 0 0
10 33 1 0 0 0 0
10 76 1 0 0 0 0
11 34 1 0 0 0 0
11 77 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 27 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 32 1 0 0 0 0
27 56 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
31 33 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 34 1 0 0 0 0
33 68 1 0 0 0 0
34 35 1 0 0 0 0
34 69 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R,6R)-2-[(2R)-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C24H42O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h12-13,15-23,25-31H,5-10H2,1-4H3/t12-,13+,15+,16-,17+,18+,19+,20+,21-,22-,23-/m1/s1
4.3 InChlKey
FPTKMDRCLRQTLK-MROLOGIASA-N
4.4 Canonical SMILES
CC1=C(C(C[C@H](C1)O)(C)C)CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@H](CO3)O)O)O)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
7. 相关靶点
8. 相关疾病
