3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 1 0 0 0 0 0999 V2000
-3.8511 -2.3501 0.4231 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1119 -1.6665 1.3545 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 1.4616 2.1056 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4009 0.5034 1.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 0.6071 -1.7817 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1747 1.1834 -0.9677 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0154 -0.9588 -0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4926 -0.5825 0.6440 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1609 0.7882 0.8882 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0578 -0.6205 0.6703 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2972 -1.6817 -0.0655 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3180 2.0553 0.8958 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6395 0.9121 0.5841 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5698 0.6955 -0.0482 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1659 1.9722 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6897 -1.4104 -0.5642 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0179 0.1009 -0.6757 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6484 -1.8427 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 -0.7140 2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0391 0.6326 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 0.3399 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1868 -1.8629 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7275 -0.5056 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8929 1.7791 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7361 1.8222 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8661 -0.4895 -2.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0979 -0.1679 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8187 -2.4843 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 3.0017 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8405 1.9758 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 0.7464 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6764 2.0397 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4804 2.8543 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7266 -1.8571 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2771 -1.8243 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3022 -2.7867 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0621 0.0265 2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2931 -1.6955 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6182 -0.5750 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1536 0.0407 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5083 -2.5485 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5877 -2.2524 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1313 1.0613 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3091 0.4019 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 2.2817 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 2.5020 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0398 2.2566 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7448 1.9720 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6989 2.4116 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2023 -0.3011 -3.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8806 -0.2331 -2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8818 -1.5647 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
4 43 1 0 0 0 0
5 17 1 0 0 0 0
5 44 1 0 0 0 0
6 24 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 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 31 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 34 1 0 0 0 0
17 21 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 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 27 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4R,5R,6R,7R,8S,10S,12S)-5-chloro-6,7-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
4.2 InChl
InChI=1S/C20H25ClO6/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,23-24H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18-,19+,20+/m0/s1
4.3 InChlKey
OIMACDABKWJVSQ-LZVGCMTRSA-N
4.4 Canonical SMILES
CC(C)C1(C(C2C3(O2)C4(CCC5=C(C4CC6C3(C1O)O6)COC5=O)C)Cl)O
4.5 lsomeric SMILES
CC(C)[C@@]1([C@@H]([C@H]2[C@@]3(O2)[C@]4(CCC5=C([C@@H]4C[C@H]6[C@]3([C@@H]1O)O6)COC5=O)C)Cl)O
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 |
| 火麻仁 |
Hemp Seed |
Semen Canbis;Fructus Canbis |
| 雷公藤 |
root of common htreewingnut |
radix tripterygii wilfordii |
7. 相关靶点
8. 相关疾病
