3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 54 0 1 0 0 0 0 0999 V2000
3.5235 -2.4683 -1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2603 -1.6816 1.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5498 0.7234 -0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6341 1.4625 -0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 -0.7345 1.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 3.0534 -1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9603 -1.6302 0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0712 0.7988 -0.4012 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8379 -0.1852 -0.2871 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3881 -0.0768 -0.3491 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3862 -1.6407 -0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3724 -1.0797 -1.4900 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2751 0.1997 0.7613 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1911 -1.9857 -1.3635 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0683 1.8718 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5295 1.7348 0.7664 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7389 2.6080 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 1.5509 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3430 -0.8389 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5890 -0.5642 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0437 -0.2320 2.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8253 0.3325 0.4712 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4578 2.1480 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0891 -0.4124 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6537 -0.5640 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9159 -1.0757 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7932 -1.3142 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3425 -0.1566 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5871 -2.3734 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6840 -0.7257 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 -2.2624 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 2.6140 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 1.4367 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1070 2.0017 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7506 3.1037 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7116 3.4325 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9825 0.8632 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1262 2.1806 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8887 2.1990 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7207 -1.4667 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5209 -0.9233 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7611 0.0754 2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 -1.3199 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 0.2025 2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3217 0.1320 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9459 0.7221 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2834 -0.1809 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9057 -1.2410 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5522 -1.6883 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 45 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 19 2 0 0 0 0
6 23 2 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,3S,5R,8R,11R,12S,13S,15S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione
4.2 InChl
InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11+,12+,13-,14-,15-,18+,19+,20-/m0/s1
4.3 InChlKey
TXOMRNMZLZXJQP-OQDMGONLSA-N
4.4 Canonical SMILES
CC12CCC3C(=O)OC(CC3(C1C4C5C(C2(C(=O)O4)O)O5)C)C6=COC=C6
4.5 lsomeric SMILES
C[C@@]12CC[C@H]3C(=O)O[C@H](C[C@]3([C@@H]1[C@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O)O5)C)C6=COC=C6
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 |
| 非洲防己 |
Calumba Root |
Jateorhiza palmata |
| 黄毛乌头 |
Yellowhair Monkshood |
Aconitum chrysotrichum |
7. 相关靶点
8. 相关疾病
