3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 1 0 0 0 0 0999 V2000
-4.5166 -1.4848 0.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8854 0.4184 -1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9272 -0.7110 -0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4633 1.5551 -0.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7581 -0.9390 2.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3009 1.6032 0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6534 -1.7883 -1.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4248 -0.9501 -0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5214 0.7866 1.7688 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3873 -0.1000 -0.8221 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7564 0.0618 -0.0334 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2022 -1.3105 0.5447 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6023 -0.9797 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 1.3154 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8777 0.7481 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0423 -0.9689 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6853 1.3054 -1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1573 -1.8413 1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5832 0.4521 -0.6242 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6217 -0.7471 -2.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0840 0.3912 0.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2402 -1.7289 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8451 1.5959 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8553 -1.1144 0.5906 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2961 1.2908 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5073 0.5646 0.1041 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5606 -1.2400 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7706 -1.5367 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1343 1.8922 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5260 1.0113 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8953 0.3042 -0.1974 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0760 -0.4544 -0.8034 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2653 -0.4909 0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5687 0.8995 0.7148 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2962 1.5588 1.2517 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5517 2.9922 1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4102 -2.3606 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 0.7180 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2889 -2.0450 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3518 1.9215 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2322 1.8456 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 1.4367 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4107 0.0026 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1264 -1.4864 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6796 -1.5460 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0730 2.3314 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 0.9475 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2106 -1.3088 2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3754 -2.8942 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 0.9297 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2622 -0.1267 -2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3118 -0.8931 -2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 -1.7316 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0009 0.7431 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9904 -2.3109 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6094 1.5363 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6776 2.6511 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1814 -1.6029 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0573 -2.5902 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3169 -1.3809 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9180 2.6462 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5182 1.1077 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6104 0.2816 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2649 1.9884 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5111 -0.2569 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3727 -0.0065 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0638 -1.1677 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0209 1.5165 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9038 1.0018 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9181 3.6069 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6190 3.4533 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2787 3.0338 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3779 -2.2005 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1248 0.2516 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0718 -2.8798 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8174 -2.6554 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4381 -2.6801 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 27 1 0 0 0 0
2 19 1 0 0 0 0
2 31 1 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 27 2 0 0 0 0
6 31 1 0 0 0 0
6 35 1 0 0 0 0
7 32 1 0 0 0 0
7 73 1 0 0 0 0
8 33 1 0 0 0 0
8 37 1 0 0 0 0
9 34 1 0 0 0 0
9 74 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 22 2 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 23 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 28 1 0 0 0 0
24 58 1 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
31 65 1 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
33 34 1 0 0 0 0
33 67 1 0 0 0 0
34 35 1 0 0 0 0
34 68 1 0 0 0 0
35 36 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R,8S,13R,16S,19R,22R)-8-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
4.2 InChl
InChI=1S/C28H40O9/c1-14-22(29)24(32-4)23(30)26(35-14)36-17-9-10-27(2)16(11-17)6-7-18-19(27)8-5-15-12-33-28(3)21(15)20(13-34-28)37-25(18)31/h6,12,14,17-24,26,29-30H,5,7-11,13H2,1-4H3/t14-,17+,18-,19+,20-,21-,22-,23-,24+,26+,27+,28+/m1/s1
4.3 InChlKey
KBZJWPGSJWUHPT-FJUGQGNPSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C4CCC5=COC6(C5C(CO6)OC(=O)C4CC=C3C2)C)C)O)OC)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CCC5=CO[C@@]6([C@H]5[C@@H](CO6)OC(=O)[C@@H]4CC=C3C2)C)C)O)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
