3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 79 0 1 0 0 0 0 0999 V2000
4.8185 -1.5157 -0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1821 0.0661 1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6812 -0.9802 0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6796 -0.5111 0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1976 1.0601 -0.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3943 -1.2262 1.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7988 0.8520 -0.9450 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6633 0.7586 0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0152 0.5345 -0.6242 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9790 0.2298 0.5225 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9027 -0.7977 -1.3345 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8763 1.9818 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9414 -0.5024 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9645 0.7922 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7052 0.6421 -0.4083 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4422 1.9104 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 -0.5869 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3805 0.3064 0.3622 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2189 -1.4791 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9936 1.3399 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5759 1.5323 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2872 -0.8983 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 -1.8157 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -0.0701 1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5935 -1.9484 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9911 1.1761 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5967 0.0768 -0.0947 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6181 -0.9858 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9151 -0.3302 -0.0630 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0113 -0.9902 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3801 -0.7784 0.1279 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4117 1.2925 -0.9414 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6059 0.7031 -0.1795 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5547 2.7993 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5417 -2.6376 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3777 1.3264 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6967 -0.7146 -2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 2.0306 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3575 2.9057 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1817 0.3403 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1314 1.8145 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 0.8775 -1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 1.9478 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 2.8037 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1398 -2.5682 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9699 -1.2095 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6386 1.0887 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5049 2.2912 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6435 1.4762 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6243 1.9412 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1943 2.3363 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5206 -2.6587 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 0.7973 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 -0.8425 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2266 -0.4621 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1413 -2.8830 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9967 0.8774 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6291 2.0676 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 0.5379 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0390 -1.8481 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8476 -0.8109 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0129 -0.5731 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7854 -2.0548 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4499 -1.3412 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3296 0.8385 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7588 1.2436 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6772 3.2014 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4461 3.0507 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6092 3.3118 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6710 0.3899 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7845 -2.9724 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3737 -2.9116 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6468 -3.1478 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 27 1 0 0 0 0
4 29 1 0 0 0 0
5 29 1 0 0 0 0
5 32 1 0 0 0 0
6 31 1 0 0 0 0
6 35 1 0 0 0 0
7 33 1 0 0 0 0
7 70 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
10 20 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 2 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 28 2 0 0 0 0
23 25 2 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 33 1 0 0 0 0
31 64 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,6R)-6-[[(1R,4R,5R,8S,16S,19S,22R)-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosa-9,11,13-trien-8-yl]oxy]-4-methoxy-2-methyloxan-3-ol
4.2 InChl
InChI=1S/C28H38O7/c1-15-23(29)20(30-4)12-22(33-15)34-17-7-9-26(2)16(11-17)5-6-18-19(26)8-10-28-14-32-27(3)24(28)21(13-31-27)35-25(18)28/h5-6,11,15,17,19-24,29H,7-10,12-14H2,1-4H3/t15-,17+,19+,20-,21-,22+,23-,24-,26+,27-,28+/m1/s1
4.3 InChlKey
KNFHQIUXHMJLPI-IXHFUHRASA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2CCC3(C4CCC56COC7(C5C(CO7)OC6=C4C=CC3=C2)C)C)OC)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]56CO[C@@]7([C@H]5[C@@H](CO7)OC6=C4C=CC3=C2)C)C)OC)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
