3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 98 0 1 0 0 0 0 0999 V2000
3.4597 1.3169 0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8621 -1.8233 1.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8884 -1.8478 -0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4148 1.3187 2.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4715 2.3540 1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9021 -3.0150 0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 3.8259 -3.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8176 1.1075 0.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2515 -2.9001 -2.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5245 -0.1427 0.9357 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0160 -0.3159 0.7608 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0681 1.1094 0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3128 -1.3889 0.5159 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7847 0.9132 1.2165 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4860 -1.5392 1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 1.1912 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7915 -1.0983 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2538 0.5895 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2835 0.2159 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 -0.7387 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4112 2.4951 -1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6987 -2.1638 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6789 0.4724 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1991 1.6255 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0686 -1.0222 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 1.3394 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5762 -0.6229 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3925 2.4082 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0723 -1.9297 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1679 2.5982 -3.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9987 0.0161 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8129 2.3834 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3144 3.7593 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0780 3.8198 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0887 4.6985 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5645 -2.4321 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2240 1.7757 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9622 -0.3933 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6038 1.9875 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7840 -3.0145 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4722 0.9035 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2931 -3.5246 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9307 -2.6850 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8385 -3.8805 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 3.9799 -5.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1321 -3.2215 -2.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0399 -4.4170 -1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1867 -4.0875 -2.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7391 -0.0003 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2251 -0.4860 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 1.9859 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1387 -2.1965 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6130 1.7500 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0454 -2.4481 1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3585 -1.4245 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3764 0.3694 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7964 1.1120 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4882 2.5848 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 3.3546 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3299 -3.1876 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 -2.4566 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8696 2.6621 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 2.1448 2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2267 1.5994 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6583 1.7648 -3.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0917 2.5526 -3.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0629 -0.2043 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9457 1.6798 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5158 2.1180 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8112 3.7123 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2867 4.1057 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1152 4.1095 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9096 3.9225 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4061 5.1879 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5951 5.4868 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8920 -3.0782 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5115 -2.4890 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5751 2.6493 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6627 -1.2262 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9910 3.0027 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0165 -4.3285 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4263 -3.9364 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7651 -2.7481 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6762 -2.0158 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9411 -4.1475 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8702 4.9334 -5.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 3.1745 -5.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 3.9946 -5.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2687 0.2459 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3038 -5.0914 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3317 -4.5123 -3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2274 -3.3596 -3.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 61 1 0 0 0 0
4 14 1 0 0 0 0
4 63 1 0 0 0 0
5 26 1 0 0 0 0
5 28 1 0 0 0 0
6 29 1 0 0 0 0
6 42 1 0 0 0 0
7 30 1 0 0 0 0
7 45 1 0 0 0 0
8 41 1 0 0 0 0
8 89 1 0 0 0 0
9 46 1 0 0 0 0
9 92 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 49 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 50 1 0 0 0 0
12 16 1 0 0 0 0
12 51 1 0 0 0 0
13 17 1 0 0 0 0
13 52 1 0 0 0 0
14 18 1 0 0 0 0
14 53 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 21 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 20 1 0 0 0 0
18 24 2 0 0 0 0
19 23 2 0 0 0 0
20 25 2 0 0 0 0
21 30 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 29 1 0 0 0 0
22 60 1 0 0 0 0
23 27 1 0 0 0 0
23 37 1 0 0 0 0
24 26 1 0 0 0 0
24 62 1 0 0 0 0
25 31 1 0 0 0 0
25 36 1 0 0 0 0
26 31 2 0 0 0 0
27 29 2 0 0 0 0
27 38 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
28 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
32 34 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 35 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 35 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 40 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
37 39 2 0 0 0 0
37 78 1 0 0 0 0
38 41 2 0 0 0 0
38 79 1 0 0 0 0
39 41 1 0 0 0 0
39 80 1 0 0 0 0
40 43 2 0 0 0 0
40 44 1 0 0 0 0
42 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
43 46 1 0 0 0 0
43 84 1 0 0 0 0
44 47 2 0 0 0 0
44 85 1 0 0 0 0
45 86 1 0 0 0 0
45 87 1 0 0 0 0
45 88 1 0 0 0 0
46 48 2 0 0 0 0
47 48 1 0 0 0 0
47 90 1 0 0 0 0
48 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol
4.2 InChl
InChI=1S/C39H44O9/c1-44-14-6-11-33-35(37(43)31-20-34(45-2)29-18-25(41)12-13-28(29)39(31)48-33)32-21-46-38-23(15-22-7-5-8-24(40)16-22)17-27(19-30(38)36(32)42)47-26-9-3-4-10-26/h5,7-8,12-13,16-20,26,32-33,35-37,40-43H,3-4,6,9-11,14-15,21H2,1-2H3/t32-,33+,35-,36-,37+/m1/s1
4.3 InChlKey
ZXSXCMHUZRQQFG-IUUINPSGSA-N
4.4 Canonical SMILES
COCCC[C@H]1[C@H]([C@H](C2=CC(=C3C=C(C=CC3=C2O1)O)OC)O)[C@H]4COC5=C(C=C(C=C5[C@H]4O)OC6CCCC6)CC7=CC(=CC=C7)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
