3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-4.7488 -1.9949 -0.3378 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8050 -0.1250 0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2995 -0.2031 -0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2673 0.8410 -0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5002 0.9569 -0.3775 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0750 0.9288 0.1850 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6377 -0.3622 -0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3384 -0.2685 0.0487 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1284 -0.4423 0.1507 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1963 -1.6389 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6603 -1.5237 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6801 0.1025 -0.6213 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4064 2.1375 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8408 0.8580 -0.3030 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7097 2.1927 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 1.6213 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1714 2.1214 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8867 -1.5910 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5053 -0.4135 1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2072 -0.6442 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3748 -1.6176 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8600 -0.6642 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0690 -0.2710 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4047 0.9465 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 0.9052 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6736 -0.2737 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1763 -1.8802 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 -2.4959 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6786 -1.4986 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1978 -2.4309 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6322 -0.0655 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1576 3.0264 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3391 2.4110 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7902 0.9133 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2472 3.0758 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6677 2.3406 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5034 1.8880 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1934 2.1065 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6965 3.0112 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 2.1602 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7776 -1.4857 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4585 -2.5659 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0479 0.4282 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0656 -1.3225 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5498 -0.4867 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6096 0.0852 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 -1.6407 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2303 -0.5523 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7403 1.7368 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8997 -2.2292 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5198 -2.1018 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5241 -2.4910 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 52 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
4 49 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acid
4.2 InChl
InChI=1S/C19H29NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h11-15H,3-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15+,18-,19+/m0/s1
4.3 InChlKey
MJXIPHMGYJXKLJ-MLGOENBGSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)O)CCC4C3(CCC(=O)N4)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CC[C@@H]4[C@@]3(CCC(=O)N4)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
7. 相关靶点
8. 相关疾病
