3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
0.4585 3.0807 -0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 -2.5634 0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0347 0.4868 0.2643 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3149 -0.7093 -0.4565 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5956 0.3866 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8346 -2.0415 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9737 -1.0116 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3548 -2.1544 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5679 1.8264 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 -0.5285 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5004 -0.7539 -1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0746 1.4169 1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3932 0.6852 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7740 0.7580 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0656 1.9750 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0743 -1.6320 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1558 0.9251 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9889 -0.1854 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4494 -1.4626 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4558 0.0141 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7879 0.7349 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1132 0.7532 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6488 0.4653 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 -2.1512 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 -2.9022 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0643 -1.1339 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6462 -1.1004 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7641 -2.1904 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 -3.1045 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9688 2.6548 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 1.9628 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1678 0.1658 -2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9077 -1.5674 -2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5311 -0.9375 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1345 1.2698 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5112 1.3208 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9679 2.4472 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2281 -0.0482 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4709 0.6756 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1593 1.6751 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6885 -2.6441 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5793 1.9245 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9594 -0.9589 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7012 -3.3630 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4095 1.7626 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8719 0.7778 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3494 0.2049 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9083 0.2363 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2000 0.7963 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7488 1.7817 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 19 1 0 0 0 0
2 44 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
4.2 InChl
InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20+/m0/s1
4.3 InChlKey
IPEHJNRNYPOFII-AZUAARDMSA-N
4.4 Canonical SMILES
CC(C)C1=C(C=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O
4.5 lsomeric SMILES
CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)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 |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
7. 相关靶点
8. 相关疾病
