3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 92 0 1 0 0 0 0 0999 V2000
-4.3191 1.3712 -0.7553 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2124 -0.5109 0.6197 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5465 3.0247 -1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6472 3.7917 0.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3813 1.4098 -2.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0756 1.0802 0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0999 1.5473 -0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2724 -1.0796 0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7614 -2.3823 2.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5608 -1.8910 2.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2366 -0.4638 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 3.0931 0.7966 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1012 4.0147 1.1893 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6892 1.0711 0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1102 -4.7097 -2.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9803 1.7357 -0.4273 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8517 3.2592 -0.4564 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0074 1.0853 -1.4123 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9457 0.6748 0.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3716 0.3293 -0.1079 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3834 3.6681 -0.2740 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0673 -0.5507 0.9308 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1809 -1.7260 1.3431 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7752 -1.2440 1.7091 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5843 1.5944 -1.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1834 5.1718 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -2.4099 2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2903 0.9033 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8689 -0.2420 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1550 2.0272 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6060 1.7901 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0724 0.5512 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0872 -1.4118 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4440 0.3011 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5055 2.7875 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3455 1.2944 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9550 -1.0260 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8768 2.5350 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 -1.9137 -2.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 -2.0178 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5101 -3.0218 -2.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5516 -3.1259 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7881 -2.1099 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 -3.6279 -1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7483 -2.8380 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1977 -2.6209 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5105 -3.9079 2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0116 -5.2804 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7208 1.3999 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2536 3.6489 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0630 -0.0044 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9604 1.3376 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3681 -0.1625 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0407 3.4030 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3672 0.0383 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1338 -2.4565 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7994 -0.5910 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 1.2538 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4773 5.4949 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1253 5.4307 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7624 5.7389 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7283 -3.0579 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1979 -3.0036 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2822 3.4730 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7836 0.9278 -3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1133 2.0009 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0401 -1.5950 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7948 -1.7463 3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 -2.6481 2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4020 -1.3292 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 -0.9351 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5771 3.3114 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 -1.4513 -2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0555 -1.6466 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6398 -3.4082 -3.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 -3.5530 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7588 -2.3316 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 4.0783 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1544 1.8698 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6304 -1.8529 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3597 -2.3440 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7680 -3.5450 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4460 -4.0104 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8670 -4.8765 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0361 -3.6667 3.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4992 -6.1301 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8021 -4.5751 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4813 -5.6754 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 64 1 0 0 0 0
5 18 1 0 0 0 0
5 65 1 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
7 20 1 0 0 0 0
7 66 1 0 0 0 0
8 22 1 0 0 0 0
8 67 1 0 0 0 0
9 23 1 0 0 0 0
9 68 1 0 0 0 0
10 27 1 0 0 0 0
10 69 1 0 0 0 0
11 29 1 0 0 0 0
11 32 1 0 0 0 0
12 30 2 0 0 0 0
13 35 1 0 0 0 0
13 78 1 0 0 0 0
14 36 1 0 0 0 0
14 79 1 0 0 0 0
15 44 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
18 25 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
21 26 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 35 2 0 0 0 0
32 34 2 0 0 0 0
33 39 2 0 0 0 0
33 40 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
35 38 1 0 0 0 0
36 38 2 0 0 0 0
37 43 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
39 41 1 0 0 0 0
39 73 1 0 0 0 0
40 42 2 0 0 0 0
40 74 1 0 0 0 0
41 44 2 0 0 0 0
41 75 1 0 0 0 0
42 44 1 0 0 0 0
42 76 1 0 0 0 0
43 45 2 0 0 0 0
43 77 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
46 80 1 0 0 0 0
46 81 1 0 0 0 0
46 82 1 0 0 0 0
47 83 1 0 0 0 0
47 84 1 0 0 0 0
47 85 1 0 0 0 0
48 86 1 0 0 0 0
48 87 1 0 0 0 0
48 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C33H40O15/c1-13(2)5-10-17-18(35)11-19(36)21-24(39)31(28(46-29(17)21)15-6-8-16(43-4)9-7-15)48-33-27(42)30(22(37)14(3)44-33)47-32-26(41)25(40)23(38)20(12-34)45-32/h5-9,11,14,20,22-23,25-27,30,32-38,40-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25-,26+,27+,30+,32-,33-/m0/s1
4.3 InChlKey
BFONPGKUUVPTLZ-NAYGPKAFSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)OC5C(C(C(C(O5)CO)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)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
