3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
0.2789 1.4051 1.8045 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2741 1.3595 1.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1688 2.0306 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0744 0.8948 0.5039 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5624 2.7134 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7120 -0.3872 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8099 1.8411 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1228 -0.4294 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 0.7967 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5759 0.6249 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8565 3.1895 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 1.5040 -2.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0213 -1.5600 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2125 -0.5493 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 -1.5587 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7974 -1.6409 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7023 -0.5598 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7176 -2.7522 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 -2.7952 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2885 -1.7630 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1067 -0.6638 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3126 -1.7002 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6045 3.2319 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 3.5079 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6757 2.5138 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 1.3778 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7004 1.2138 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0229 0.5697 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6398 4.0026 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8791 2.8646 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8380 3.6274 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 0.7176 -2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 1.0997 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1574 2.3090 -2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8661 -2.4419 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 2.2303 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1296 0.3761 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1876 -3.6586 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6143 -3.7329 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6276 -2.7863 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7645 -1.1232 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 -1.5039 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8101 -1.6183 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6587 0.1429 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1947 -0.5809 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0155 -1.6368 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0167 -2.6854 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4067 -1.6516 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 36 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 13 2 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 16 2 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-1-hydroxy-8,13,13-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
4.2 InChl
InChI=1S/C20H26O2/c1-12(2)16-11-14-9-8-13(3)15-7-6-10-19(4,5)20(22,17(14)15)18(16)21/h8-9,11-12,22H,6-7,10H2,1-5H3/t20-/m0/s1
4.3 InChlKey
KIXMQGXACFNMEM-FQEVSTJZSA-N
4.4 Canonical SMILES
CC1=C2CCCC(C3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)C
4.5 lsomeric SMILES
CC1=C2CCCC([C@@]3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)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 |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 雄蕊装鼠尾草 |
Staminate Sage |
Salvia staminea |
7. 相关靶点
8. 相关疾病
