3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
4.8188 1.5219 -0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7847 -0.4173 0.4446 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2875 0.9065 -0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4144 -0.4623 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 -0.9755 0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3826 -1.1288 -0.3924 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6332 0.3712 -0.3436 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3266 0.0131 0.0419 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1129 0.5846 0.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3151 1.5676 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7642 1.3251 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9703 -0.6402 -0.2930 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6311 -0.4735 -0.6274 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9283 -2.1524 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1781 -2.3882 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3727 -1.9634 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6308 -1.9992 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7350 1.8048 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 0.1355 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1667 0.7918 1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1950 2.0088 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8739 0.1821 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 0.7667 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2467 -1.6549 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9506 2.2762 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 -0.9680 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 -1.1040 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6807 0.2911 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3153 1.8085 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0469 2.4624 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7829 1.3036 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3758 2.1816 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9353 -0.6938 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 -0.2997 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5423 -3.0830 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9100 -2.2806 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 -3.2474 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 -2.6613 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9453 -2.8182 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 -2.0113 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2884 -2.3257 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 -2.5134 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6523 1.6788 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1955 2.7261 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9658 -0.7532 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1399 0.9898 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5549 0.2909 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6369 0.0090 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7221 1.7509 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 0.7929 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6412 2.7056 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2719 2.4817 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1723 -2.2491 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2974 -1.3999 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9058 -2.2347 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7821 3.3253 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8580 1.9318 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0566 2.1933 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 12 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 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
4.2 InChl
InChI=1S/C21H33NO3/c1-20-11-9-15-13(14(20)6-7-16(20)19(24)25-4)5-8-17-21(15,2)12-10-18(23)22(17)3/h13-17H,5-12H2,1-4H3/t13-,14-,15-,16+,17+,20-,21+/m0/s1
4.3 InChlKey
IVJOAORQVUYFDW-ICVGDBTHSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)OC)CCC4C3(CCC(=O)N4C)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(CCC(=O)N4C)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
