3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 77 0 1 0 0 0 0 0999 V2000
1.5311 1.9252 0.6757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3482 3.1078 1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -0.6107 0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8515 -2.4441 -0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1193 2.6500 -1.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1130 5.2676 -1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2353 5.1351 -0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9233 -3.2199 -2.2107 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 -3.4690 2.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7374 -2.9968 -0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9158 -4.7513 -1.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0079 -1.0168 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1355 0.2200 0.1246 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8194 0.3297 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 -2.3082 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8226 0.2342 -1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 1.7693 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1447 -1.1581 2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4423 -0.8472 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4570 1.6527 -0.3775 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0243 1.9029 1.7422 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2604 2.9134 -0.7057 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5581 2.9009 0.3097 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3293 4.0748 -1.0538 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2308 4.2375 -0.0031 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0361 -2.2123 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7815 -0.8802 -2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 0.5131 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3262 -1.7182 0.8221 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4315 -2.6886 1.5769 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9023 -3.5841 0.4750 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5779 1.5816 -1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0285 -3.5970 -0.5560 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3052 1.9171 3.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 -4.8303 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7488 1.1025 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9555 0.0239 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0543 -0.3349 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0727 -3.1495 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4529 -2.5534 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1094 2.1295 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 2.4441 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2239 -1.5132 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9183 -1.8922 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4299 -0.2064 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4603 -0.7473 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9222 0.0447 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0701 -1.7090 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8945 1.3038 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8966 3.1931 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0066 2.5488 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 1.0301 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8987 3.9443 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6373 4.6853 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5577 -0.8480 -3.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8942 0.8125 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0862 0.2530 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1644 -1.3850 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6369 -2.1877 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 -4.5865 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9949 1.6150 -3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 1.7881 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0653 2.3861 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6527 -3.4939 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 2.7586 3.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7725 0.9910 3.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3714 2.0551 3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5652 2.3871 -2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4211 -4.8844 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3340 -5.7440 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4958 5.4207 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1425 4.7528 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5796 -2.8661 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4481 -3.5767 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4650 -5.5497 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
4 33 1 0 0 0 0
5 22 1 0 0 0 0
5 68 1 0 0 0 0
6 24 1 0 0 0 0
6 71 1 0 0 0 0
7 25 1 0 0 0 0
7 72 1 0 0 0 0
8 26 2 0 0 0 0
9 30 1 0 0 0 0
9 73 1 0 0 0 0
10 31 1 0 0 0 0
10 74 1 0 0 0 0
11 35 1 0 0 0 0
11 75 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 26 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 27 2 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 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 22 1 0 0 0 0
20 28 1 0 0 0 0
20 49 1 0 0 0 0
21 34 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
31 33 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 35 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
4.2 InChl
InChI=1S/C24H40O11/c1-11-7-13(26)8-24(3,4)14(11)6-5-12(2)33-23-21(31)19(29)18(28)16(35-23)10-32-22-20(30)17(27)15(9-25)34-22/h7,12,14-23,25,27-31H,5-6,8-10H2,1-4H3/t12-,14-,15-,16+,17-,18+,19-,20+,21+,22+,23+/m0/s1
4.3 InChlKey
WMOJOCZNFPTCBX-IGALCOENSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)CC([C@H]1CC[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](O3)CO)O)O)O)O)O)(C)C
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
