3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 1 0 0 0 0 0999 V2000
3.5047 0.1132 -0.9686 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8858 0.0857 0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0948 -1.4637 -1.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0460 -0.1138 2.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 2.3881 1.2952 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2831 2.7284 4.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1784 3.2393 -1.4242 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1105 4.2299 -3.2180 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6107 0.0138 -3.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1968 -5.6289 0.9814 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0303 -2.7312 -3.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6585 0.6924 -0.4062 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3049 -0.6946 -0.2123 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1222 1.2312 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 -0.5698 0.0820 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6003 1.6376 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1652 0.8964 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6641 1.4097 2.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8948 0.5189 1.8691 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0699 -0.4998 1.0701 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0463 1.0701 3.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9404 1.2987 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9273 2.0573 1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4476 -1.9252 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8427 2.2301 3.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1221 2.8681 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4465 2.5535 2.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 -1.0941 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7772 2.1654 -2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 3.7381 -2.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2905 3.3858 -2.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4894 -2.4555 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 -2.6364 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3803 -0.2617 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0721 -2.4700 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0774 -3.7009 1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5795 -3.8819 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1094 -0.8080 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6226 -4.4141 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8015 -3.0164 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3201 -2.1855 -2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 0.5474 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8035 -1.2506 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9665 0.0127 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 1.3502 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7550 -1.3175 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9786 0.3334 3.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5487 1.9521 3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 3.1938 3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 -1.0285 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 1.8899 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5754 4.6862 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 -1.9107 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9625 -2.2462 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5320 0.5558 2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2091 0.8111 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6744 -3.1301 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5930 2.9664 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 3.2709 4.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7238 2.4955 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1071 -4.1106 2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9989 -4.4285 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9580 -4.0912 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6090 5.0260 -3.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3673 0.9323 -2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5212 -5.9793 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0735 -3.6953 -3.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 50 1 0 0 0 0
4 19 1 0 0 0 0
4 55 1 0 0 0 0
5 23 1 0 0 0 0
5 58 1 0 0 0 0
6 25 1 0 0 0 0
6 59 1 0 0 0 0
7 26 1 0 0 0 0
7 60 1 0 0 0 0
8 31 1 0 0 0 0
8 64 1 0 0 0 0
9 38 1 0 0 0 0
9 65 1 0 0 0 0
10 39 1 0 0 0 0
10 66 1 0 0 0 0
11 41 1 0 0 0 0
11 67 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 23 2 0 0 0 0
15 24 1 0 0 0 0
15 44 1 0 0 0 0
16 22 1 0 0 0 0
16 26 2 0 0 0 0
17 18 2 0 0 0 0
18 21 1 0 0 0 0
18 25 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 28 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 29 2 0 0 0 0
23 27 1 0 0 0 0
24 32 2 0 0 0 0
24 33 1 0 0 0 0
25 27 2 0 0 0 0
26 30 1 0 0 0 0
27 49 1 0 0 0 0
28 34 2 0 0 0 0
28 35 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 31 2 0 0 0 0
30 52 1 0 0 0 0
32 36 1 0 0 0 0
32 53 1 0 0 0 0
33 37 2 0 0 0 0
33 54 1 0 0 0 0
34 38 1 0 0 0 0
34 56 1 0 0 0 0
35 40 2 0 0 0 0
35 57 1 0 0 0 0
36 39 2 0 0 0 0
36 61 1 0 0 0 0
37 39 1 0 0 0 0
37 62 1 0 0 0 0
38 41 2 0 0 0 0
40 41 1 0 0 0 0
40 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
4.2 InChl
InChI=1S/C30H26O11/c31-14-4-1-12(2-5-14)29-27(39)26(24-20(36)8-15(32)9-23(24)40-29)25-21(37)11-18(34)16-10-22(38)28(41-30(16)25)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2/t22-,26+,27+,28+,29+/m0/s1
4.3 InChlKey
KUODBSWFMJMVJV-UKWJTHFESA-N
4.4 Canonical SMILES
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 儿茶钩藤 |
Gambier Gambirplant |
Uncaria gambir |
| 水流豆 |
Poongaoil Pongamia |
Pongamia pinnata |
7. 相关靶点
8. 相关疾病
