3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-0.6615 -3.1091 0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 0.2903 1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3739 0.1790 -3.7305 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3794 3.8965 -1.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8203 -5.3016 1.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6790 2.2500 1.7973 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3559 -2.0050 1.9686 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7714 -1.1347 -1.2679 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4139 -0.9843 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1735 -2.3703 -0.2908 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5848 -2.2476 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4707 0.2147 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9862 -3.1524 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5590 -2.2710 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8478 0.8660 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9384 -2.4312 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7352 0.8003 -2.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4895 2.1029 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7407 -4.1635 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 3.3094 2.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4942 4.2056 2.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2476 3.6086 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3128 4.1780 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9580 2.6658 1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3767 2.0372 -2.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6862 -3.4512 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7539 2.6884 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8930 2.8006 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 -2.8572 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7483 -1.5952 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0898 -4.3111 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9098 3.0035 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1249 2.0726 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 -2.7676 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0242 -1.5057 2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1490 2.4182 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1108 -2.0918 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3624 1.5222 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4903 1.8486 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3565 0.3674 -1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6121 1.0202 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4783 -0.4610 -1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6061 -0.1347 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5535 -1.4942 -2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2637 -0.3912 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4998 -0.4410 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2355 -2.9368 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4282 -1.7770 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 -4.8427 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7348 3.4089 3.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5608 2.2609 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1232 3.8956 3.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 5.2386 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0985 4.6446 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7436 3.5321 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7112 4.5314 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1577 4.8716 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 1.6304 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 2.7382 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 2.4999 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7347 -3.5676 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 -3.3867 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9143 -1.1419 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3648 2.9600 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2615 4.0361 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7692 1.0473 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6325 2.0674 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7644 -3.2257 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1581 -0.9775 3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7408 -0.6637 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6565 2.3914 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4781 3.4577 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6382 0.7332 -4.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8547 4.0862 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2476 -5.8019 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5060 2.7443 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4823 0.1006 -2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3035 -1.4983 2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4899 1.2737 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4727 -1.3613 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4791 -0.7804 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
2 70 1 0 0 0 0
3 17 1 0 0 0 0
3 73 1 0 0 0 0
4 27 1 0 0 0 0
4 74 1 0 0 0 0
5 31 1 0 0 0 0
5 75 1 0 0 0 0
6 28 2 0 0 0 0
7 37 1 0 0 0 0
7 78 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 14 1 0 0 0 0
10 47 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 19 1 0 0 0 0
14 29 2 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
16 26 2 0 0 0 0
16 48 1 0 0 0 0
17 25 2 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 31 2 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 28 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 32 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 60 1 0 0 0 0
26 31 1 0 0 0 0
26 61 1 0 0 0 0
29 34 1 0 0 0 0
29 62 1 0 0 0 0
30 35 2 0 0 0 0
30 63 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 36 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 37 2 0 0 0 0
34 68 1 0 0 0 0
35 37 1 0 0 0 0
35 69 1 0 0 0 0
36 38 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 76 1 0 0 0 0
40 42 2 0 0 0 0
40 77 1 0 0 0 0
41 43 2 0 0 0 0
41 79 1 0 0 0 0
42 43 1 0 0 0 0
42 80 1 0 0 0 0
43 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-phenyl-1-[2,4,6-trihydroxy-3-[(2S,4S)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]nonan-1-one
4.2 InChl
InChI=1S/C36H38O7/c37-25-16-14-24(15-17-25)32-21-28(27-19-18-26(38)20-33(27)43-32)34-30(40)22-31(41)35(36(34)42)29(39)13-9-4-2-1-3-6-10-23-11-7-5-8-12-23/h5,7-8,11-12,14-20,22,28,32,37-38,40-42H,1-4,6,9-10,13,21H2/t28-,32-/m0/s1
4.3 InChlKey
NWJOIWGNEIDTTG-IUDBTDONSA-N
4.4 Canonical SMILES
C1[C@@H](C2=C(C=C(C=C2)O)O[C@@H]1C3=CC=C(C=C3)O)C4=C(C(=C(C=C4O)O)C(=O)CCCCCCCCC5=CC=CC=C5)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
