3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-3.5601 -0.7786 -0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3675 1.6772 -0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0710 3.9848 -0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5796 1.2552 -0.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6581 -1.3580 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1711 -3.0840 -0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4061 -2.4618 1.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1594 1.4999 1.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 3.6106 0.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6375 6.2348 0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9763 -1.3549 -1.8004 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -2.0068 1.8154 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4335 0.0710 -0.0852 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3449 0.3496 -0.4376 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8063 0.1832 0.0019 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3683 -1.1483 -0.5030 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4390 -2.3051 -0.1363 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0200 -2.0020 -0.6163 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7116 1.5917 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7077 2.8209 0.2853 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2000 2.5791 0.1949 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5931 3.8161 0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0651 5.0689 -0.0825 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4483 5.1600 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8572 -2.7808 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0782 -2.2162 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2999 -3.0365 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2601 -1.9083 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 -2.1638 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 -2.7288 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 -1.8261 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9780 -1.2463 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 -1.0644 -1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4061 -0.9013 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8228 0.4101 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3428 -1.8860 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1760 0.7369 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6961 -1.5594 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1128 -0.2480 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3369 -0.9845 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2743 0.4435 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8960 0.2351 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5017 -1.1041 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8067 -3.2528 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0001 -1.9179 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7240 1.5051 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2595 2.4933 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 2.9427 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0757 2.2731 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 3.9450 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3517 5.0468 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 5.3279 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 6.0163 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5059 1.2264 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9861 -2.2129 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9017 -1.7220 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1031 1.7373 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0070 3.5063 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2892 7.0049 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5048 -2.0214 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9058 -3.4750 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 -2.9348 2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7360 -0.6591 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1075 1.1932 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0357 -2.9141 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4946 1.7604 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3699 -2.3727 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3430 -0.5529 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3409 -1.7626 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1397 -1.3899 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 54 1 0 0 0 0
5 16 1 0 0 0 0
5 55 1 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
7 17 1 0 0 0 0
7 56 1 0 0 0 0
8 21 1 0 0 0 0
8 57 1 0 0 0 0
9 22 1 0 0 0 0
9 58 1 0 0 0 0
10 23 1 0 0 0 0
10 59 1 0 0 0 0
11 28 1 0 0 0 0
11 33 1 0 0 0 0
12 31 2 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 18 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
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
27 30 2 0 0 0 0
27 61 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 63 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 64 1 0 0 0 0
36 38 2 0 0 0 0
36 65 1 0 0 0 0
37 39 2 0 0 0 0
37 66 1 0 0 0 0
38 39 1 0 0 0 0
38 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O13/c1-35-13-4-2-12(3-5-13)16-9-36-18-8-14(6-7-15(18)20(16)29)39-27-25(34)23(32)22(31)19(40-27)11-38-26-24(33)21(30)17(28)10-37-26/h2-9,17,19,21-28,30-34H,10-11H2,1H3/t17-,19?,21+,22-,23+,24?,25?,26+,27-/m1/s1
4.3 InChlKey
YKLQOTMQENGJJX-MDTXFADZSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO[C@H]5C([C@H]([C@@H](CO5)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 槐花 |
flower bud of Japanese pagodatree |
flos Sophorae |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
7. 相关靶点
8. 相关疾病
