3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 76 0 1 0 0 0 0 0999 V2000
-0.4046 0.7797 1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 2.9329 -1.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8412 2.9630 -1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 2.4541 2.3653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6740 0.7862 1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7115 0.0264 2.9148 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3896 -2.3669 -1.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 2.7455 2.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0234 -3.1581 0.7347 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3289 -3.2043 0.7141 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8503 -2.3470 -0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1412 0.5781 -1.4546 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0109 1.8337 -0.9847 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4387 1.8929 -0.6911 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1158 2.2765 -0.0085 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6741 0.8010 -1.9369 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1227 1.3359 -0.0701 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3519 -0.5387 -0.3641 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9830 0.1990 0.8602 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7895 1.5320 1.2927 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5194 1.5181 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0317 0.2382 -0.6964 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1260 -0.4623 -2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8307 0.5490 1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 -0.9101 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 0.3937 -2.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0174 2.4638 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1218 -1.7789 -0.8274 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0753 -0.5479 1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9511 -0.2824 0.4542 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8784 0.8000 -1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1373 2.0001 1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2596 -2.7801 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9607 -1.3551 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7784 -2.7572 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2368 -1.1569 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9560 -3.3158 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0119 -4.1380 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0768 3.3619 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7773 1.3069 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3634 -0.8929 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6542 2.2918 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4860 1.3898 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5130 -1.2954 -2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6879 -0.2522 -3.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7656 -1.6874 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6327 -1.4053 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1142 0.3139 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9943 1.2535 -3.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7903 -0.4773 -3.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4792 3.0374 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 3.1717 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1263 -1.5313 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7002 -1.3836 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5103 0.1323 2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9156 -0.8377 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8935 2.6024 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0814 3.7137 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3278 -0.7334 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6201 1.5315 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4339 -0.0052 -2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2821 1.2672 -2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4984 1.9448 3.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9237 -3.0972 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8997 -3.2965 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8278 -0.2790 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2984 -4.3319 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 -5.0608 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5136 -3.7484 2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9701 -4.3544 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 57 1 0 0 0 0
3 14 1 0 0 0 0
3 58 1 0 0 0 0
4 20 1 0 0 0 0
4 63 1 0 0 0 0
5 30 1 0 0 0 0
5 32 1 0 0 0 0
6 24 2 0 0 0 0
7 28 1 0 0 0 0
7 64 1 0 0 0 0
8 32 2 0 0 0 0
9 33 1 0 0 0 0
9 38 1 0 0 0 0
10 33 2 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
16 23 1 0 0 0 0
16 40 1 0 0 0 0
17 22 1 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
19 29 1 0 0 0 0
20 24 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 32 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 33 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 34 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
35 37 2 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,16R,17R,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate
4.2 InChl
InChI=1S/C27H32O11/c1-21-11-24(32)19-26(33)13(23(24,3)16(21)15(29)18(30)35-4)5-7-22(2)17(12-6-8-36-10-12)37-14(28)9-25(22,26)38-27(19,34)20(21)31/h6,8,10,13,15-17,19,29,32-34H,5,7,9,11H2,1-4H3/t13-,15+,16+,17+,19+,21-,22+,23-,24+,25-,26+,27-/m1/s1
4.3 InChlKey
ZDUBHZUNBSRUQC-UVQHVSCZSA-N
4.4 Canonical SMILES
CC12CCC3C4(C(C5(CC4(C6C3(C1(CC(=O)OC2C7=COC=C7)OC6(C5=O)O)O)O)C)C(C(=O)OC)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]4([C@H]([C@]5(C[C@@]4([C@H]6[C@@]3([C@]1(CC(=O)O[C@H]2C7=COC=C7)O[C@]6(C5=O)O)O)O)C)[C@@H](C(=O)OC)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
