3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
4.7985 -3.3392 0.7832 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 3.3237 1.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2117 1.7640 -0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 -0.5295 -0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 2.0794 1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6363 -0.0163 0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4581 -2.6356 0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3489 -2.9748 -0.3988 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2964 -0.0553 -0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4034 -1.5898 -0.2085 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7931 0.2925 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8632 0.7838 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8012 -1.9890 0.3215 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2054 0.3594 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2139 -1.1149 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5028 1.7950 -0.7700 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0875 0.2872 -1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9908 -2.5155 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2500 1.8589 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9853 2.3872 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 2.0616 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 2.9082 -2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8626 1.5639 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9384 0.6596 0.3534 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4297 0.9650 0.2145 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2838 -0.2329 0.6300 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7917 -1.5197 -0.0328 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2806 -1.6807 0.1489 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7477 -2.8962 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 -1.8000 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2089 -0.2085 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 -0.1265 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5451 -1.9201 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9790 0.5592 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4794 0.9445 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2145 -1.4048 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5451 -1.2991 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0679 2.2938 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6233 -0.1544 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1201 -0.0736 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1368 1.3692 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6927 -2.4512 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9885 -2.2833 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 -3.5603 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6782 2.4146 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7028 -3.5549 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1486 3.8914 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0075 2.4289 -3.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4066 3.0692 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 0.9783 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6782 0.5491 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6653 1.2667 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3058 -0.3391 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0493 -1.5069 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0211 -1.7981 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9221 -2.7959 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2076 -3.8228 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5371 1.8315 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6477 0.0994 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2249 -2.6640 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0293 -3.7494 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 46 1 0 0 0 0
2 20 2 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 25 1 0 0 0 0
5 58 1 0 0 0 0
6 26 1 0 0 0 0
6 59 1 0 0 0 0
7 27 1 0 0 0 0
7 60 1 0 0 0 0
8 29 1 0 0 0 0
8 61 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
4.2 InChl
InChI=1S/C21H32O8/c1-10(9-28-20-19(27)18(26)17(25)16(8-22)29-20)13-7-21(3)11(2)14(23)5-4-12(21)6-15(13)24/h6,9,11,13-14,16-20,22-23,25-27H,4-5,7-8H2,1-3H3/b10-9+/t11-,13-,14+,16+,17+,18-,19+,20+,21+/m0/s1
4.3 InChlKey
LZALOOWTGZEYLC-CNIKGBBLSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H](CCC2=CC(=O)[C@@H](C[C@]12C)/C(=C/O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C)O
4.5 lsomeric SMILES
-
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
