3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-0.7590 -0.9259 1.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7576 -0.6296 2.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 -3.1342 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6484 0.8719 -0.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5805 -2.4012 -2.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2757 1.3110 -1.9276 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7381 2.4285 0.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1117 -1.9214 0.0318 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1972 -1.9931 1.2531 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0756 -0.7616 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0481 -1.8720 2.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2456 -1.8886 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0496 -1.1892 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4834 -0.7358 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3423 -0.2053 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6915 -0.0212 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7510 -0.2408 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4582 0.1997 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1637 1.4175 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8229 -0.9686 -2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2266 0.8706 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 -0.2769 -2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1767 0.4913 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6409 0.8264 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3298 1.1622 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8750 1.3851 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2953 2.9295 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5540 0.8011 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6253 2.3612 -2.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1049 2.1093 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 -2.9482 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4017 -1.9045 3.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7681 -2.6942 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5913 -0.6668 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5571 -3.0319 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5022 -1.3164 -3.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4133 1.3048 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6236 -0.1051 -3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6089 0.3309 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6895 1.5463 2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7486 3.4312 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9067 3.1447 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3147 3.3840 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0641 1.2076 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4860 -0.2876 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1870 0.9795 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4928 3.2380 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6559 2.0234 -3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2556 2.6410 -3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6655 3.0446 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5230 1.5216 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2015 1.5596 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 8 1 0 0 0 0
3 35 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 12 2 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 26 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
15 21 2 0 0 0 0
16 18 2 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 26 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
25 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,14R)-14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
4.2 InChl
InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1
4.3 InChlKey
AQBZCCQCDWNNJQ-AUSIDOKSSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC)C
4.5 lsomeric SMILES
CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)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 |
| 荜澄茄 |
Litseae Fructus |
- |
| 堆心菊 |
Sneezeweed |
Helenium autumnale |
| 高灰毛豆 |
High Tephrosia |
Tephrosia elata |
| 灰叶根 |
Purple Tephrosia Root |
Tephrosia purpurea |
| 苦味堆心菊 |
Bitterness Sneezeweed |
Helenium amarum |
| 卫矛堆心菊 |
Puberulent Sneezeweed |
Helenium puberulum |
| 细叶堆心菊 |
Fine-leaved Sneezeweed |
Helenium tenuifolium |
| 亚美堆心菊 |
Elegant Sneezeweed |
Helenium elegans |
| 鱼藤 |
Trifoliate Jewelvine |
Derris trifoliata |
| 紫穗槐 |
Indigobush Amorpha |
Amorpha fruticosa |
7. 相关靶点
8. 相关疾病
