3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
1.8294 0.8403 -0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4189 0.3911 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3397 -2.0332 0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9044 2.5995 -1.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2004 -0.1431 0.5053 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6347 0.0019 1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3001 0.0034 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1359 -0.2383 2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1397 -1.1060 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 1.2745 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2220 1.4411 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8597 0.5150 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0470 1.6734 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 0.3261 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 -0.9456 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1784 0.9947 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5663 -2.4693 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 2.7596 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1175 2.8618 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8257 1.5570 -1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0288 1.8727 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2419 0.7215 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 1.7042 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 -3.1776 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9266 1.4199 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2372 1.9144 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 -4.4179 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 -5.0648 -2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5731 -5.2764 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5239 -1.1089 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1031 -0.6903 2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4135 1.0188 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3500 -1.3079 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4884 0.0743 3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 2.1492 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 -2.4354 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 -3.0774 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1484 3.6288 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5543 3.8445 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5186 0.7077 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4014 2.4631 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1461 1.3699 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6134 2.7928 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7251 1.0288 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4965 1.9145 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7918 0.3435 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3287 2.0885 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4164 -2.6144 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9978 1.5730 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2579 -1.7321 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 -4.4015 -2.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 -5.3180 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 -5.9807 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3448 -4.8013 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0081 -6.2035 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6364 -5.5392 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8453 2.6503 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 50 1 0 0 0 0
4 26 1 0 0 0 0
4 57 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 11 2 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 15 2 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
22 46 1 0 0 0 0
23 26 2 0 0 0 0
23 47 1 0 0 0 0
24 27 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-8-ol
4.2 InChl
InChI=1S/C25H28O4/c1-15(2)5-9-19-20(13-17-11-12-25(3,4)29-24(17)23(19)27)21-10-7-16-6-8-18(26)14-22(16)28-21/h5-6,8,11-14,21,26-27H,7,9-10H2,1-4H3/t21-/m0/s1
4.3 InChlKey
QSCBHDIGHKHWKC-NRFANRHFSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C2C=CC(OC2=C1O)(C)C)C3CCC4=C(O3)C=C(C=C4)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=C2C=CC(OC2=C1O)(C)C)[C@@H]3CCC4=C(O3)C=C(C=C4)O)C
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 |
| 构树白皮 |
Common Papermulberry Bast |
Broussonetia papyrifera |
7. 相关靶点
8. 相关疾病
