3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 1 0 0 0 0 0999 V2000
0.6255 0.1378 -1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4347 0.8434 2.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6419 3.3625 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7433 3.8006 0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8783 2.8294 2.5487 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7617 2.7934 -1.5739 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9495 1.6189 -0.8907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5008 -5.0118 2.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7924 -0.2479 0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4127 0.3529 -1.9110 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4074 1.1057 0.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7407 -3.4561 -1.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0692 -4.0541 0.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6988 0.1843 -0.0148 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2916 1.2860 1.0443 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9463 0.7987 -0.7606 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2137 2.4947 0.7871 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4907 1.8423 0.2375 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1434 1.4706 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9152 -1.2197 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4377 0.8051 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9215 -0.1994 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3995 2.8466 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1180 2.2012 1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1197 -2.2834 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9076 -1.4304 1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6983 0.8412 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0412 -0.6043 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 -0.7106 -2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4019 2.2447 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 1.5688 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3165 -3.5580 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1043 -2.7047 2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9367 -1.5206 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5931 -1.6269 -3.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 -3.7685 1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7126 -2.0318 -2.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6139 4.8280 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 3.5528 3.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0046 1.1161 -0.0759 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3332 1.2723 -0.8178 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8580 -1.1351 -0.8208 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6525 -6.0539 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2187 -0.9977 -1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6269 -2.5509 -0.3161 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2383 -2.7067 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6091 1.6742 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 1.3697 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4186 3.0787 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0423 1.3717 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 1.0303 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 3.8740 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3393 -2.1637 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5387 -0.6282 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 0.3188 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 -0.2197 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8278 -0.4056 -3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 2.8073 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6635 -4.3388 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 -2.8624 2.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8105 -1.8334 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4182 -2.0256 -4.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4102 -2.7447 -2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5630 4.3955 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1340 5.3773 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8113 5.5215 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5835 4.0020 4.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2908 4.3774 2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 2.8875 3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0672 1.6958 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3709 2.2820 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0807 -0.8682 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6027 -5.8649 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7997 -6.2316 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9437 -6.9728 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2902 -1.6223 -2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0346 -1.2808 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3726 -2.8374 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 -2.4992 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 -2.0495 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5007 2.7559 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8958 1.2103 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4029 1.4898 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6870 -3.5874 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 -4.1247 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 51 1 0 0 0 0
3 17 1 0 0 0 0
3 52 1 0 0 0 0
4 23 1 0 0 0 0
4 38 1 0 0 0 0
5 24 1 0 0 0 0
5 39 1 0 0 0 0
6 23 2 0 0 0 0
7 31 1 0 0 0 0
7 40 1 0 0 0 0
8 36 1 0 0 0 0
8 43 1 0 0 0 0
9 40 1 0 0 0 0
9 42 1 0 0 0 0
10 41 1 0 0 0 0
10 44 1 0 0 0 0
11 41 1 0 0 0 0
11 47 1 0 0 0 0
12 45 1 0 0 0 0
12 84 1 0 0 0 0
13 46 1 0 0 0 0
13 85 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
18 23 1 0 0 0 0
18 50 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
24 30 2 0 0 0 0
25 32 1 0 0 0 0
25 53 1 0 0 0 0
26 33 2 0 0 0 0
26 54 1 0 0 0 0
27 31 2 0 0 0 0
27 55 1 0 0 0 0
28 34 1 0 0 0 0
28 56 1 0 0 0 0
29 35 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
32 36 2 0 0 0 0
32 59 1 0 0 0 0
33 36 1 0 0 0 0
33 60 1 0 0 0 0
34 37 2 0 0 0 0
34 61 1 0 0 0 0
35 37 1 0 0 0 0
35 62 1 0 0 0 0
37 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
40 41 1 0 0 0 0
40 70 1 0 0 0 0
41 71 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 0 0 0 0
42 72 1 0 0 0 0
43 73 1 0 0 0 0
43 74 1 0 0 0 0
43 75 1 0 0 0 0
44 76 1 0 0 0 0
44 77 1 0 0 0 0
45 46 1 0 0 0 0
45 78 1 0 0 0 0
46 79 1 0 0 0 0
46 80 1 0 0 0 0
47 81 1 0 0 0 0
47 82 1 0 0 0 0
47 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
4.2 InChl
InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25+,26+,27+,29+,31+,32+,33-,34-/m0/s1
4.3 InChlKey
GVKXFVCXBFGBCD-JRPGFILLSA-N
4.4 Canonical SMILES
COC1C(OC(CO1)C(CO)O)OC2=CC3=C(C(=C2)OC)C4(C(C(C(C4(O3)C5=CC=C(C=C5)OC)C6=CC=CC=C6)C(=O)OC)O)O
4.5 lsomeric SMILES
CO[C@H]1[C@@H](O[C@H](CO1)[C@H](CO)O)OC2=CC3=C(C(=C2)OC)[C@@]4([C@@H]([C@@H]([C@H]([C@@]4(O3)C5=CC=C(C=C5)OC)C6=CC=CC=C6)C(=O)OC)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
