3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
3.9562 -2.2351 -1.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2851 -0.8123 -0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0154 -2.3154 -0.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5790 -0.0093 -0.2186 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0138 1.3997 0.6481 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8813 0.0822 0.5734 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3957 0.2515 0.1645 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2066 2.2066 -0.6862 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4335 1.0579 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 2.3841 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7640 -0.8564 1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4860 0.9944 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 -1.1435 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3093 2.2608 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2788 0.9511 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3132 -2.2500 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4711 3.5855 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5166 -2.2486 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9022 0.2214 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2196 -1.3561 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3321 -0.1922 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4162 0.8280 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7962 -1.4476 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2632 -1.3567 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 -0.4925 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1896 1.6476 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0024 0.4588 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 1.2668 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1828 3.0627 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7446 2.8707 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2708 -0.9859 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3029 -0.4434 2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 0.4191 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1034 1.8956 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4896 2.9914 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2252 2.8437 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3789 1.6559 2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 1.9808 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3244 1.0078 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 0.4228 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5297 -2.8370 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5525 -2.7680 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0462 4.2599 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5483 3.5111 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3369 4.0618 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9956 -3.2147 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 0.8111 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3277 -0.6912 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3675 1.4290 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4833 1.4650 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2385 -2.3663 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7421 -2.4063 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5280 0.3431 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 52 1 0 0 0 0
2 20 2 0 0 0 0
3 24 2 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
4 53 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 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
12 34 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 35 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 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,5R,6S,8aS)-5,6,8a-trimethyl-5-[2-(5-oxo-1,2-dihydropyrrol-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H29NO3/c1-13-7-9-20(3)15(18(23)24)5-4-6-16(20)19(13,2)10-8-14-11-17(22)21-12-14/h5,11,13,16H,4,6-10,12H2,1-3H3,(H,21,22)(H,23,24)/t13-,16-,19+,20+/m0/s1
4.3 InChlKey
VQRQNLURKYFYFP-DYLQCGAMSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@]2([C@H]([C@]1(C)CCC3=CC(=O)NC3)CCC=C2C(=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
7. 相关靶点
8. 相关疾病
