3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
-1.1314 0.4218 -0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 -0.7992 1.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8639 2.7153 -0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4357 -3.2970 -0.9433 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1519 -3.8293 -0.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2569 -1.6062 2.3147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7584 1.1923 5.2272 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3482 3.4490 2.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 0.0045 -2.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1120 4.8080 0.7028 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5088 -1.9811 -1.9264 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0013 -2.0657 0.5675 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3025 2.2923 -1.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2843 1.3103 -2.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 1.5556 -1.5222 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3361 -2.0754 -0.2089 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1445 -1.6765 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1684 -0.4144 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2276 -0.0499 -1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 -1.9956 0.7664 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9259 -1.2119 1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 -0.9818 -2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 3.5312 -2.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1637 -2.5921 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2807 -0.6300 2.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1247 2.4267 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 -2.2465 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8535 -1.9895 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0660 -1.0111 2.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3837 -0.6597 -2.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3323 0.1917 3.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2411 2.5447 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 3.1079 -1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0103 -0.2065 3.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8129 0.4023 4.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1399 -0.9873 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7940 -2.9855 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2434 3.3438 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0125 3.9072 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3667 -0.9810 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1291 4.0251 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0207 -2.9793 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3072 -1.9771 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1609 -3.0882 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0338 1.1911 -3.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3000 1.7162 -2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5783 1.1602 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 -1.2710 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5006 -2.8594 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5906 4.3266 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1201 3.9595 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6319 3.2927 -3.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0023 -2.9640 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6998 3.1763 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4425 -4.0328 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9962 -1.5426 -3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0370 0.0898 -2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0207 -0.2878 -3.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 0.6505 3.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4645 2.0446 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9338 3.0224 -2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8969 -0.0500 4.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 -0.2000 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5858 -3.7730 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9367 -4.3231 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6964 4.4315 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9226 -1.3502 2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7442 -3.7613 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1473 1.5326 5.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6176 2.9592 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8722 0.6055 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6273 5.1995 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0296 -2.7427 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 13 1 0 0 0 0
3 54 1 0 0 0 0
4 16 1 0 0 0 0
4 55 1 0 0 0 0
5 24 1 0 0 0 0
5 65 1 0 0 0 0
6 29 1 0 0 0 0
6 67 1 0 0 0 0
7 35 1 0 0 0 0
7 69 1 0 0 0 0
8 38 1 0 0 0 0
8 70 1 0 0 0 0
9 40 1 0 0 0 0
9 71 1 0 0 0 0
10 41 1 0 0 0 0
10 72 1 0 0 0 0
11 43 1 0 0 0 0
11 73 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 19 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 26 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 19 2 0 0 0 0
19 22 1 0 0 0 0
20 28 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 29 2 0 0 0 0
22 27 2 0 0 0 0
22 30 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 27 1 0 0 0 0
25 31 2 0 0 0 0
26 32 2 0 0 0 0
26 33 1 0 0 0 0
27 53 1 0 0 0 0
28 36 2 0 0 0 0
28 37 1 0 0 0 0
29 34 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 35 1 0 0 0 0
31 59 1 0 0 0 0
32 38 1 0 0 0 0
32 60 1 0 0 0 0
33 39 2 0 0 0 0
33 61 1 0 0 0 0
34 35 2 0 0 0 0
34 62 1 0 0 0 0
36 40 1 0 0 0 0
36 63 1 0 0 0 0
37 42 2 0 0 0 0
37 64 1 0 0 0 0
38 41 2 0 0 0 0
39 41 1 0 0 0 0
39 66 1 0 0 0 0
40 43 2 0 0 0 0
42 43 1 0 0 0 0
42 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,5-dimethyl-2,4-dihydrochromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
4.2 InChl
InChI=1S/C32H30O11/c1-13-7-22(38)26(30-17(13)12-32(2,41)31(43-30)15-4-6-19(35)21(37)9-15)27-25-23(39)10-16(33)11-24(25)42-29(28(27)40)14-3-5-18(34)20(36)8-14/h3-11,27-29,31,33-41H,12H2,1-2H3/t27-,28-,29+,31+,32+/m0/s1
4.3 InChlKey
VWKAFYWVDIOMSL-PMFFMQSYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1CC(C(O2)C3=CC(=C(C=C3)O)O)(C)O)C4C(C(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O
4.5 lsomeric SMILES
CC1=CC(=C(C2=C1C[C@@]([C@H](O2)C3=CC(=C(C=C3)O)O)(C)O)[C@H]4[C@@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)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
