3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-4.6307 2.7360 -0.7854 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9196 1.6742 -0.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9874 -0.3022 0.3152 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0942 0.5904 -0.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2013 -0.7720 0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5932 -1.1105 -0.4963 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4982 0.0094 0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1841 -1.0972 0.1076 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4894 0.2754 -0.2227 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9648 0.3449 0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8607 1.3542 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8028 -0.3254 -0.6948 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4162 1.4628 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4515 -2.3629 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6568 -2.2694 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7561 -0.8740 -0.2643 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8770 -1.8668 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0964 -2.2141 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 -0.0630 1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0037 0.3655 1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6873 1.5930 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0357 0.3184 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0004 1.6070 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8748 0.4355 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9209 -1.9283 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0351 2.4191 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4707 -0.9498 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2627 -1.2147 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5544 0.3401 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 1.4781 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 2.1914 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7284 -0.0222 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4366 1.5469 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0068 2.4076 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1501 -3.1513 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 -2.7759 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2115 -3.2206 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 -2.2704 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 -0.7992 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5665 -2.2584 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 -2.2484 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6443 -3.0442 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1189 -2.3878 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2314 -0.9784 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 -0.0222 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3242 0.7800 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 -0.4770 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0307 0.3231 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5619 1.2839 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1395 2.5212 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8967 -2.7292 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9654 -1.6788 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4555 -2.2552 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1806 2.2143 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9379 2.1755 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8169 3.4829 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 22 2 0 0 0 0
4 24 2 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 50 1 0 0 0 0
23 24 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,3aS,3bS,5aR,9aS,9bS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
4.2 InChl
InChI=1S/C21H30FNO3/c1-20-10-9-14-12(13(20)6-7-15(20)19(25)26-4)5-8-17-21(14,2)11-16(22)18(24)23(17)3/h11-15,17H,5-10H2,1-4H3/t12-,13-,14-,15+,17+,20-,21+/m0/s1
4.3 InChlKey
QBICUTLRKTYKCH-ADWQCJSGSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)OC)CCC4C3(C=C(C(=O)N4C)F)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)OC)CC[C@@H]4[C@@]3(C=C(C(=O)N4C)F)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
