3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-6.3833 -0.4533 -0.3891 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 -1.5860 -0.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 -2.4638 0.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1766 -0.2676 1.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8524 0.7877 -1.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5526 -0.8704 2.5836 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6776 -1.7180 -2.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7811 -0.9442 -3.6241 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3467 -1.3130 2.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2039 3.7392 1.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4053 1.5332 -2.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4514 2.9708 -0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3058 0.2584 0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0721 -0.8949 -0.5373 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7730 0.1031 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6417 -2.1791 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0420 1.6094 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 -0.1638 0.7225 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1557 -0.3471 -0.7763 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9654 -1.2304 1.2655 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8289 -0.5024 -1.5231 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4367 -1.0801 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 -1.3597 0.3916 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1648 -2.2523 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5794 1.9722 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 -0.8033 -3.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5871 -1.7439 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 -2.3900 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3610 -2.8296 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 -1.8128 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7489 1.5830 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0563 2.6964 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0205 -2.8982 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7025 3.0318 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3951 1.9182 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1281 2.6428 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5446 -0.7398 3.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2929 2.9902 3.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 0.7958 -3.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8192 4.2117 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7075 0.1959 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3835 -0.6395 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9263 -0.5986 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2657 1.0463 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9585 -3.0517 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1532 -2.3041 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5914 2.4034 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4198 1.6334 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5394 0.8430 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7933 -1.2239 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 -2.1962 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2247 0.4122 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1157 -0.4414 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5935 0.0025 -3.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5881 -1.7454 -3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2592 -1.3217 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7981 -3.2264 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5296 -1.1597 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2886 1.5692 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0830 -0.0204 2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2094 1.0433 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6986 3.0000 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6401 -3.3492 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9422 -1.1355 -4.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 0.1249 3.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2273 -1.4902 4.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0662 -0.3722 4.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8191 3.6764 3.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9937 2.2158 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 2.5380 3.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 0.5893 -4.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9795 1.3836 -3.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5830 -0.1721 -2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5542 4.2217 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3347 5.0465 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 4.3267 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 18 1 0 0 0 0
4 58 1 0 0 0 0
5 19 1 0 0 0 0
5 59 1 0 0 0 0
6 20 1 0 0 0 0
6 60 1 0 0 0 0
7 22 2 0 0 0 0
8 26 1 0 0 0 0
8 64 1 0 0 0 0
9 30 1 0 0 0 0
9 37 1 0 0 0 0
10 34 1 0 0 0 0
10 38 1 0 0 0 0
11 35 1 0 0 0 0
11 39 1 0 0 0 0
12 36 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 24 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 25 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
21 26 1 0 0 0 0
21 52 1 0 0 0 0
23 53 1 0 0 0 0
24 27 2 0 0 0 0
24 29 1 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 30 1 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
28 33 1 0 0 0 0
29 33 2 0 0 0 0
29 57 1 0 0 0 0
31 35 1 0 0 0 0
31 61 1 0 0 0 0
32 34 2 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
37 65 1 0 0 0 0
37 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
39 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R)-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C28H36O12/c1-34-19-9-14(5-6-18(19)39-28-25(32)24(31)23(30)22(12-29)40-28)8-17-16(13-38-27(17)33)7-15-10-20(35-2)26(37-4)21(11-15)36-3/h5-6,9-11,16-17,22-25,28-32H,7-8,12-13H2,1-4H3/t16-,17+,22+,23+,24-,25+,28+/m0/s1
4.3 InChlKey
IPSLAOALYPCJBD-XMCPWRAQSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
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
