3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 82 0 1 0 0 0 0 0999 V2000
1.1848 -2.8745 0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 -1.8387 0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1729 -5.2392 -0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 -5.4549 0.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 0.5961 0.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3280 -3.0245 0.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0333 1.9652 1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1743 2.2184 2.5708 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1820 4.1101 1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6153 4.5062 -1.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0263 3.4918 -2.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 0.4157 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 0.3025 -1.0113 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2848 -1.1543 -0.9984 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3852 -0.6098 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -2.0373 -0.5869 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3943 -2.1070 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1080 0.9672 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9162 0.2058 -2.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6512 1.8291 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5892 -1.7156 -2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5369 1.4817 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2052 -2.8827 -0.0226 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7729 -4.2453 0.3749 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2912 -4.2874 0.2006 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2659 -1.7763 0.3843 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9552 -3.0659 0.8362 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9307 2.1469 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8351 -0.5527 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 1.7824 1.2609 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3219 2.7230 1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 2.9906 0.7354 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2230 3.2859 -0.7189 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7391 3.3954 -0.8858 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4263 2.1610 -0.2855 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9469 2.2911 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2531 0.8604 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2602 -1.1483 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3490 -0.5513 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3655 -0.3052 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8086 -2.4331 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7507 -3.1404 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4872 -1.8886 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 0.2808 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4887 1.8357 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 -0.8144 -3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 0.4166 -3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 0.8763 -3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2993 2.6089 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6530 1.9755 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5337 1.9994 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7016 -2.0555 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2473 -2.5880 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1100 -0.9777 -3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 0.6721 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6498 2.2269 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3399 -2.7471 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 -4.4885 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5619 -4.3725 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3837 -1.6239 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9212 -3.1550 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 -0.6460 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9076 -0.4712 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4051 -5.0415 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4616 1.6972 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4934 3.1756 2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4320 3.4926 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0546 1.9272 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7705 2.8347 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5709 -5.4172 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8366 2.4966 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3691 -2.9298 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1006 4.3156 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1721 1.2668 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2695 3.1510 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4079 1.4050 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3336 2.4051 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8858 3.9074 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6551 4.4100 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 2.6672 -2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 64 1 0 0 0 0
4 25 1 0 0 0 0
4 70 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 27 1 0 0 0 0
6 72 1 0 0 0 0
7 30 1 0 0 0 0
7 35 1 0 0 0 0
8 28 2 0 0 0 0
9 32 1 0 0 0 0
9 78 1 0 0 0 0
10 33 1 0 0 0 0
10 79 1 0 0 0 0
11 34 1 0 0 0 0
11 80 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 28 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
28 31 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 32 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 33 1 0 0 0 0
32 69 1 0 0 0 0
33 34 1 0 0 0 0
33 71 1 0 0 0 0
34 35 1 0 0 0 0
34 73 1 0 0 0 0
35 36 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1S,4R,6R)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]butan-2-one
4.2 InChl
InChI=1S/C25H44O11/c1-11-8-14(9-25(4,5)15(11)7-6-12(2)26)35-24-22(32)20(30)18(28)16(36-24)10-33-23-21(31)19(29)17(27)13(3)34-23/h11,13-24,27-32H,6-10H2,1-5H3/t11-,13+,14-,15+,16-,17+,18-,19-,20+,21-,22-,23-,24-/m1/s1
4.3 InChlKey
XKYNOSKPNRIVGQ-GJRPEJLQSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H](CC([C@H]1CCC(=O)C)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)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
