3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 1 0 0 0 0 0999 V2000
-0.2517 0.0853 -1.7318 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5835 1.5535 1.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 0.1278 0.9191 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0661 -2.4717 1.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1101 2.1395 -0.7797 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4738 0.8370 -1.5107 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1888 1.7296 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1965 2.5806 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6324 0.5660 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4597 -0.0179 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 -0.0203 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9460 0.3790 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9564 2.3548 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6246 0.6014 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3660 -1.0774 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1803 1.7795 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8861 -1.2417 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3222 -1.2345 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5038 -1.7252 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8078 -0.4510 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7187 -0.6981 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5815 -2.0672 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7628 -2.0610 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2190 -1.6679 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9022 2.9344 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9113 1.0764 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8565 3.4337 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0881 2.9134 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 3.2729 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7953 2.2571 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5285 -1.5676 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7258 -1.7221 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8683 -2.6350 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1660 -0.1452 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5910 0.0441 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3718 -0.2352 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2381 -1.5669 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2150 -1.6278 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6290 -2.3179 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0498 -2.9975 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0762 -3.0068 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2450 -3.2719 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 24 1 0 0 0 0
4 42 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 30 1 0 0 0 0
17 23 2 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 24 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol
4.2 InChl
InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
4.3 InChlKey
LWTDZKXXJRRKDG-KXBFYZLASA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)C
4.5 lsomeric SMILES
CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)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 |
| 白饭豆 |
Kidney Bean |
Phaseolus vulgaris |
| 海桐皮 |
bark of Oriental Variegated Coralbean |
Cortex erythrie |
| 鸡冠刺桐 |
Extreme-wide Coralbean |
Erythrina latissima |
| 豇豆 |
Cow-pea |
Vigna unguiculata |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
| 柔毛地胆草 |
Hawaiian Elephantfoot |
Elephantopus mollis |
| 砂生槐 |
Sandliving Sophora |
Sophora moorcroftiana |
7. 相关靶点
8. 相关疾病
