3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-2.8607 2.3076 -1.8046 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2299 0.9607 0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 1.8588 0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5609 -0.3748 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 2.9786 -2.9021 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8651 -0.0130 0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0581 0.7272 2.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0221 -3.0253 -0.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7363 -2.1811 -0.5046 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 -4.0481 0.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8043 1.9230 -0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4881 -3.4224 -1.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6346 2.4524 -1.0713 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9538 2.8801 -0.4981 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1938 1.1964 -0.3508 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9667 1.2798 0.9957 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3102 1.9493 0.6247 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3139 1.0018 -0.1734 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6893 3.4435 -1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2053 2.1252 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2519 1.7113 2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8226 -0.7959 -0.3971 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0475 0.4310 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0055 -2.2729 -0.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3995 -2.7673 -0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1565 -0.3688 -0.3171 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9546 -0.5835 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4837 -1.8136 0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1629 0.6144 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8836 -0.8700 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8773 -1.2508 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4087 -3.1421 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7348 -1.8240 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7286 -2.2047 0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6573 -2.4913 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7032 2.8989 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2420 -4.0450 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2639 -2.4240 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0087 4.2518 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9579 2.9267 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1994 3.9213 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5828 0.3374 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1108 0.2700 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7257 2.5276 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8048 1.2552 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 3.6398 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 4.4007 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6774 2.0287 3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2520 3.1861 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 2.3604 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3637 0.6815 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4169 3.6591 -3.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 -0.6635 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8199 -2.4388 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 -2.9096 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1587 -0.2444 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5243 -1.8714 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1695 -2.8915 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1333 0.5608 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1701 0.3633 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1804 -0.3750 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9485 -1.0421 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4707 -3.9739 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7270 -3.7920 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6697 -2.0387 -2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4452 -2.7214 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9768 2.6494 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6006 -4.5567 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9674 -3.4610 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7821 -4.7986 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8314 -3.1350 1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6524 -1.8128 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9702 -1.7422 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6899 4.5515 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6636 5.0282 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1032 4.2000 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7034 3.0531 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6207 3.7453 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5287 1.9971 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3020 -3.4928 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 52 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 23 2 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 28 1 0 0 0 0
9 32 1 0 0 0 0
10 25 1 0 0 0 0
10 63 1 0 0 0 0
11 29 1 0 0 0 0
11 36 1 0 0 0 0
12 35 1 0 0 0 0
12 80 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 56 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 57 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 33 1 0 0 0 0
30 61 1 0 0 0 0
31 34 2 0 0 0 0
31 62 1 0 0 0 0
32 37 1 0 0 0 0
32 38 1 0 0 0 0
32 64 1 0 0 0 0
33 35 2 0 0 0 0
33 65 1 0 0 0 0
34 35 1 0 0 0 0
34 66 1 0 0 0 0
36 39 1 0 0 0 0
36 40 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,5S,6R,10S)-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-propan-2-yloxy-6-(propan-2-yloxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-5-yl] 4-hydroxybenzoate
4.2 InChl
InChI=1S/C28H40O12/c1-13(2)35-11-18-23(36-14(3)4)20(31)21(32)27(37-18)39-26-19-17(9-10-34-26)22(24-28(19,12-29)40-24)38-25(33)15-5-7-16(30)8-6-15/h5-8,13-14,17-24,26-27,29-32H,9-12H2,1-4H3/t17-,18+,19-,20+,21+,22+,23+,24+,26+,27-,28-/m1/s1
4.3 InChlKey
NDJHSYAYSHRPJZ-YOELEHEQSA-N
4.4 Canonical SMILES
CC(C)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H]3[C@@H](CCO2)[C@@H]([C@H]4[C@@]3(O4)CO)OC(=O)C5=CC=C(C=C5)O)O)O)OC(C)C
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
