3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 57 0 1 0 0 0 0 0999 V2000
1.2990 1.7801 0.9353 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 -1.4175 1.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7098 0.1732 -1.9222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6385 -0.3731 1.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 2.1885 1.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9495 -1.5516 -0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9294 0.5291 -0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6878 0.6027 0.3792 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4814 -0.7194 0.6286 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3575 1.6784 -0.4923 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8562 0.5407 0.5154 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4835 0.1426 -0.7224 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7011 1.3668 -1.1094 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7132 -2.0383 0.6470 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9846 -0.7515 0.3719 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3255 -0.8043 -0.1779 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7805 -2.0613 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5818 1.7247 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9468 0.1160 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2291 0.5962 2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8166 -0.8436 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 1.6435 -0.2048 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5843 0.2440 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7427 0.8001 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4526 -1.3184 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6145 -2.0525 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9524 -0.1951 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7595 2.3893 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2568 2.2191 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1939 -2.9566 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 -1.7880 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 -0.8110 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2387 -2.1909 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 -2.9516 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2726 1.7194 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 2.6822 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1488 0.6668 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 -0.0947 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0407 1.5972 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2805 0.3556 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5177 2.2601 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 0.5283 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8593 0.1722 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7563 1.0222 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2825 1.7476 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4448 -1.8968 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4867 -1.3059 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8459 -1.8516 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3102 -2.5478 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6037 -2.7652 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3258 3.1137 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 22 1 0 0 0 0
5 51 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 27 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,5S,7R,8R,9S,11S,13S,19S)-8,19-dihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
4.2 InChl
InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1
4.3 InChlKey
PUJWFVBVNFXCHZ-SQEQANQOSA-N
4.4 Canonical SMILES
CC(C)C12C(O1)C3C4(O3)C5(CC(C6=C(C5CC7C4(C2O)O7)COC6=O)O)C
4.5 lsomeric SMILES
CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(C[C@@H](C6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)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 |
| 白鹅膏 |
Goose Fat |
Anser cygnoides domestica |
| 火麻仁 |
Hemp Seed |
Semen Canbis;Fructus Canbis |
| 昆明山海棠 |
Glaucousback Threewingnut |
Tripterygium hypoglaucum |
| 雷公藤 |
root of common htreewingnut |
radix tripterygii wilfordii |
| 桐油 |
Tung Oil |
Aleurites cordata [Syn. Aleurites fordii] |
7. 相关靶点
8. 相关疾病
