3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-4.9908 -2.2481 0.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3345 0.1478 0.2516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1998 1.9376 0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0445 -0.3247 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1015 -0.2206 -0.4844 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5915 -0.2650 -0.0164 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1583 1.0347 -0.3785 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7389 1.1339 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8788 -1.3341 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1815 -1.4977 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 2.2410 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4018 -1.2651 0.1265 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5980 -1.5345 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2436 1.2272 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2240 -0.4551 -2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3931 -0.2912 -0.3682 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6346 0.9723 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 2.2110 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9356 0.1067 0.5331 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8057 -0.3116 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9644 -0.2980 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1878 -0.3490 1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5632 -0.3557 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2526 -0.2618 -2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5891 -0.3321 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 1.1743 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6382 -1.2920 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5471 -2.3280 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2446 -1.4917 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3301 -2.4207 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 3.1593 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2483 2.3143 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7117 -1.5076 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5436 -1.6168 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1076 -2.4377 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6112 2.1908 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5546 1.2016 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9034 -1.4643 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2544 -0.3531 -2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 0.2598 -2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4462 -0.2621 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5238 3.1420 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8192 0.2603 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6491 -3.1161 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7514 -0.5816 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5496 -0.3679 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3085 -0.3793 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8183 -1.1333 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8295 0.6402 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3295 -0.2634 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 44 1 0 0 0 0
2 19 1 0 0 0 0
2 45 1 0 0 0 0
3 17 2 0 0 0 0
4 21 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 26 1 0 0 0 0
8 14 1 0 0 0 0
8 18 2 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 18 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 19 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4aS,4bR,6R,7R,10aR)-6,7-dihydroxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
4.2 InChl
InChI=1S/C20H26O4/c1-11-13(7-8-24-11)14-5-6-16-15(19(14)23)4-3-12-9-17(21)18(22)10-20(12,16)2/h3,7-8,14-18,21-22H,4-6,9-10H2,1-2H3/t14-,15-,16+,17-,18-,20+/m1/s1
4.3 InChlKey
XJPLSDCQIUZBTE-QEYSWXTQSA-N
4.4 Canonical SMILES
CC1=C(C=CO1)[C@H]2CC[C@H]3[C@H](C2=O)CC=C4[C@@]3(C[C@H]([C@@H](C4)O)O)C
4.5 lsomeric SMILES
-
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 |
| 白前 |
Cynchum root |
Rhizoma cynchi stauntonii |
| 白薇 |
Blackend Swallowwort Root |
Radix cynchi atrati |
| 日本牛皮消 |
Japanese Swallowwort |
Cynanchum japonicum |
7. 相关靶点
8. 相关疾病
