3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 1 0 0 0 0 0999 V2000
1.7695 2.5032 -0.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6965 1.2443 -1.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9065 1.1167 0.9898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0856 3.3490 0.6908 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2770 -2.5980 -1.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4866 2.5569 2.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7976 -2.0523 -1.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9105 -3.6043 2.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5692 -4.2977 0.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1162 1.2566 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3639 1.2932 -0.3703 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9153 -0.1656 -0.4005 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9579 -0.0227 -0.0730 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4672 -0.3431 -0.5801 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7399 2.2102 1.1598 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2690 0.5921 0.3701 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0548 -1.0897 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4424 -0.7376 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2625 2.1382 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4556 0.4323 -0.2236 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3727 1.4368 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9953 0.0030 -1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2460 1.3564 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4313 1.9753 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8338 -1.8172 -0.2763 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8515 -0.9771 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1071 1.9837 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4628 -0.6599 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6304 0.6807 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4493 2.8434 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2759 -2.2686 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1501 -1.4845 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8912 -1.0445 -1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9781 -3.4949 1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9496 -2.3141 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 -0.4958 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0853 2.7873 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8871 0.0078 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4225 -1.1157 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 -2.1150 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 -1.6607 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6306 -0.1003 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5475 1.1661 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9026 0.8102 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 2.1789 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2208 0.0981 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 -0.7341 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0557 2.9573 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4567 2.1807 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0471 1.3850 -2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9212 -1.9536 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3065 -0.5508 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 -1.9272 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8336 -1.2317 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2802 1.1417 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5675 -0.3791 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1207 0.7603 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8377 3.0138 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5241 3.4114 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1590 3.2807 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3995 -1.5004 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2217 -2.5567 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 -3.5270 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0768 -1.4799 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6603 -0.7188 -2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6472 -3.1020 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3820 -4.3999 3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 19 2 0 0 0 0
5 25 1 0 0 0 0
5 63 1 0 0 0 0
6 27 2 0 0 0 0
7 33 1 0 0 0 0
7 35 1 0 0 0 0
8 34 1 0 0 0 0
8 67 1 0 0 0 0
9 34 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 25 1 0 0 0 0
15 27 1 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
20 28 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 31 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
28 32 1 0 0 0 0
28 33 2 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 34 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 35 2 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
35 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1R,2R,4S,7S,8S,11R,16R)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid
4.2 InChl
InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15,12-33-22)17(28)10-18(29)30)5-7-23(3)19(13-6-8-32-11-13)34-21(31)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28H,5,7,9-10,12H2,1-4H3,(H,29,30)/t14-,15-,17?,19-,20+,23-,24-,25?,26+/m0/s1
4.3 InChlKey
SZSLZBYOLTYIOE-NQUDZKMVSA-N
4.4 Canonical SMILES
CC1(C2CC(=O)C3(C(C2(CO1)C(CC(=O)O)O)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6C3(COC6(C)C)C(CC(=O)O)O)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
