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
-0.6597 -1.0423 -1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 -2.2823 -1.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6438 0.3675 1.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6235 2.8390 -1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5120 3.6154 -0.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 1.4256 1.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0994 -1.2915 1.7952 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1402 0.5329 -1.8582 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2413 -0.6242 -2.2909 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1883 0.0630 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1157 -1.8251 -2.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2699 1.6654 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0336 1.3020 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 -0.0378 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4955 -1.3033 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 -0.3971 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4476 0.6037 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1225 -0.9867 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 0.9690 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8465 2.2946 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0535 1.9429 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0861 -1.7830 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4617 -1.7520 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2444 -2.0513 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8899 0.5198 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1572 -0.8407 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4987 -1.0204 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2779 -1.2548 2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0142 1.7604 2.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4343 -1.4089 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6685 0.8978 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3534 -0.3463 -3.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4853 -2.6667 -2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8007 -1.6031 -3.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7363 2.0378 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6882 2.7140 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4855 -2.5789 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 -2.8149 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 -3.0853 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1631 -0.2612 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4151 -0.7872 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9827 -1.9981 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9215 -0.5000 3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7068 -2.2431 2.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3092 -1.1912 3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6898 3.7585 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6728 2.4879 3.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9465 0.8732 3.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0244 2.2115 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4785 -2.1280 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0670 -1.7713 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8111 -0.4355 0.9765 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 17 1 0 0 0 0
3 18 1 0 0 0 0
4 12 2 0 0 0 0
5 20 1 0 0 0 0
5 46 1 0 0 0 0
6 25 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
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 19 2 0 0 0 0
11 33 1 0 0 0 0
11 34 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 23 2 0 0 0 0
16 17 2 0 0 0 0
16 22 1 0 0 0 0
17 21 1 0 0 0 0
18 24 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 25 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 26 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 26 2 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 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
(1S,14S)-11-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/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1
4.3 InChlKey
JLTNCZQNGBLBGO-MOPGFXCFSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O)C
4.5 lsomeric SMILES
CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)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 |
| 灰叶根 |
Purple Tephrosia Root |
Tephrosia purpurea |
| 罗汉松叶 |
Longleaf Podocarpus Leaf Equivalent plant: Podocar |
Podocarpus macrophyllus |
| 毛鱼藤 |
Tubaroot Jewelvine |
Derris elliptica |
| 鱼藤 |
Trifoliate Jewelvine |
Derris trifoliata |
7. 相关靶点
8. 相关疾病
