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
5.0400 -2.6580 0.7445 I 0 0 0 0 0 0 0 0 0 0 0 0
-4.8270 -2.1174 -0.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0269 -0.4267 0.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0833 0.3213 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 1.1916 0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3446 1.0243 0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7802 1.0040 -0.3191 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4312 -0.1867 -0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5381 -0.2934 0.0395 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9377 -0.2144 0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3229 -1.5255 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7992 -1.4673 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9118 0.0417 -0.5820 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7447 2.1065 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5675 1.1522 -0.3057 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3597 2.3504 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1312 1.5296 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8268 2.3370 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7303 -1.2744 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6681 -0.5438 1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0512 -0.5144 1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2611 -1.1775 -0.6520 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0427 -0.8235 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8638 0.1644 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3746 0.9319 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7066 1.0701 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4387 -0.0250 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2697 -1.8323 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1608 -2.3208 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8396 -1.3733 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 -2.4221 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8717 -0.0425 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5625 3.0424 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6669 2.3194 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5231 1.2773 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1463 3.1786 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2961 2.5559 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8095 1.6902 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5645 2.0535 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 3.2774 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9057 2.3118 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3853 -2.2857 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4780 -1.1363 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2479 0.2359 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7001 -0.5961 2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1729 -1.4967 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7668 -1.5482 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0685 -0.3735 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4131 0.1341 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3888 2.0876 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6835 -1.4282 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5560 -2.7017 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
2 52 1 0 0 0 0
3 23 2 0 0 0 0
4 24 2 0 0 0 0
5 15 1 0 0 0 0
5 24 1 0 0 0 0
5 50 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 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)-8-iodo-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/C19H28INO3/c1-18-8-7-12-10(11(18)4-5-13(18)17(23)24)3-6-15-19(12,2)9-14(20)16(22)21-15/h10-15H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13+,14?,15+,18-,19+/m0/s1
4.3 InChlKey
HNVXYVGSQMAWPL-WXHWEMMPSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)O)CCC4C3(CC(C(=O)N4)I)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(CC(C(=O)N4)I)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
