3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-1.5715 -0.3270 -2.7633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0260 0.7200 -0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0907 -1.2027 0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3780 2.2062 -0.2111 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7940 0.5257 -0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4812 -1.8346 1.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0481 -2.1495 -0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6393 -3.6080 1.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8982 -1.2718 -2.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 0.5225 0.0500 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6247 1.6723 -0.3671 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7138 1.2202 -1.0632 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8330 -0.4235 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0020 1.2187 0.4197 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3758 0.2178 -2.2056 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4415 2.6945 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 -0.9301 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1356 -0.3163 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7782 3.2974 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7665 0.6357 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7981 2.2319 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3907 2.4545 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1467 0.2696 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4255 2.2269 2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0727 0.2220 0.1052 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2503 0.2349 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3946 0.7927 -0.4084 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5867 0.1905 0.3353 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1036 -1.7671 0.8905 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4867 -1.3337 0.3989 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3381 -0.6733 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9398 -3.2832 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8681 -1.0568 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0908 -1.3697 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9755 -2.0069 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 2.2289 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 0.1029 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4416 -1.2904 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2864 1.8243 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 0.7623 -3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 3.5197 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 2.2316 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 -1.5966 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7598 -1.5579 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 -0.8593 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -1.0806 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 0.2916 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1748 3.9336 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6014 3.9557 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5620 -0.4081 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8023 1.2105 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 3.0375 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 2.1791 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8346 3.1267 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 -0.4200 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3151 -0.9084 -3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 2.9874 3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1586 1.4774 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9021 0.5556 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3461 0.8966 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4905 0.6254 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6782 0.6183 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9297 -1.4343 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6905 -1.7580 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 -3.7832 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0376 -3.6596 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 2.3768 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5454 -0.7232 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7357 0.1735 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3011 -1.4747 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9269 -1.6172 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7703 -2.9820 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5553 -4.5760 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 56 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 27 1 0 0 0 0
4 67 1 0 0 0 0
5 28 1 0 0 0 0
5 69 1 0 0 0 0
6 30 1 0 0 0 0
6 70 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 32 1 0 0 0 0
8 73 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 14 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 2 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 26 2 0 0 0 0
23 55 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
26 31 1 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 61 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 35 1 0 0 0 0
33 68 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C26H38O9/c1-14-4-7-18-25(2,16(14)6-5-15-9-11-33-23(15)32)10-8-19(28)26(18,3)13-34-24-22(31)21(30)20(29)17(12-27)35-24/h5-6,9,16-22,24,27-31H,1,4,7-8,10-13H2,2-3H3/b6-5+/t16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1
4.3 InChlKey
MWGVWTQBNFFGTG-XCMZMCRNSA-N
4.4 Canonical SMILES
CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)COC4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)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
