3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-0.0967 3.5586 -1.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 1.1276 -2.8110 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1779 1.6707 0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2501 0.2076 -0.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9451 -0.2287 -1.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3540 -1.5392 0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 4.8060 0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3644 -1.1537 -2.3559 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7066 5.1199 1.8015 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1029 -3.8236 -1.3524 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0417 -3.8714 1.5372 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 -0.5065 1.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9293 -1.6774 3.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1718 1.4003 -1.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4891 2.5969 -0.6214 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0370 0.5056 -1.7269 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9082 0.5806 -0.4682 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8023 2.0323 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2314 0.7345 -0.4412 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4004 3.2651 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2585 -0.9282 -2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6286 2.8074 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 -0.8752 -0.4397 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9909 4.5010 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6702 -1.8795 -1.3417 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6679 -2.7249 -0.5498 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3152 -2.1880 1.5050 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0296 -3.2901 0.7193 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9380 -0.3253 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 -2.7474 2.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3074 -0.6501 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8199 5.9975 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1823 -1.1900 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5724 -1.5472 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9453 -1.7289 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5153 -1.7037 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2611 -2.0671 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8312 -2.0418 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2040 -2.2236 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6632 1.7529 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4711 -0.0778 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6885 2.6052 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 2.0384 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 0.2319 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 -1.4301 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 -0.9491 -2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 -1.5208 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 3.8961 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1498 1.1323 -3.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 3.2968 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6748 -0.1274 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9434 -2.5215 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5681 -2.1469 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3254 -4.0880 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0287 -1.4342 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7985 -3.4574 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2543 -3.2397 3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0173 -0.5782 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5504 -0.4128 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3212 -4.3478 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6643 -3.1684 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8339 6.1280 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 5.9035 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 6.8658 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8892 -1.3825 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 -2.0563 4.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2414 -1.6375 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2429 -1.5648 2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5511 -2.2133 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5656 -2.1637 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2283 -2.4880 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 48 1 0 0 0 0
2 16 1 0 0 0 0
2 49 1 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 29 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 24 1 0 0 0 0
7 32 1 0 0 0 0
8 25 1 0 0 0 0
8 58 1 0 0 0 0
9 24 2 0 0 0 0
10 26 1 0 0 0 0
10 60 1 0 0 0 0
11 28 1 0 0 0 0
11 61 1 0 0 0 0
12 29 2 0 0 0 0
13 30 1 0 0 0 0
13 66 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 18 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
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
27 55 1 0 0 0 0
28 54 1 0 0 0 0
29 31 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
33 65 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 67 1 0 0 0 0
36 38 2 0 0 0 0
36 68 1 0 0 0 0
37 39 2 0 0 0 0
37 69 1 0 0 0 0
38 39 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C26H32O13/c1-25(33)16(38-17(28)9-8-13-6-4-3-5-7-13)10-26(34)14(22(32)35-2)12-36-24(21(25)26)39-23-20(31)19(30)18(29)15(11-27)37-23/h3-9,12,15-16,18-21,23-24,27,29-31,33-34H,10-11H2,1-2H3/b9-8+/t15-,16+,18-,19+,20-,21-,23+,24+,25+,26+/m1/s1
4.3 InChlKey
YRARGBWFOYODHQ-IQHUSNMXSA-N
4.4 Canonical SMILES
CC1(C(CC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=CC4=CC=CC=C4)O
4.5 lsomeric SMILES
C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4)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
