3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
0.7773 0.1105 -1.5028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6319 -0.6304 -0.8869 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 -3.9008 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 0.4745 0.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8273 2.6450 0.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 1.7623 -0.3907 N 0 0 1 0 0 0 0 0 0 0 0 0
1.8826 -1.0268 0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2707 0.7183 0.6589 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8185 0.2476 0.9556 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1759 -0.4727 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9469 1.4574 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4832 2.9264 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0317 2.5465 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6827 2.2144 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6045 -0.0249 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1725 -0.5478 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6020 1.0627 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8422 -1.9109 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7335 -0.6423 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6582 -3.1715 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6124 -1.1685 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 1.4135 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3528 2.1061 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 3.5741 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1214 3.6821 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8899 -0.0119 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5961 2.2716 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9284 -0.9630 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1773 -0.4492 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9550 1.8489 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2625 -2.3209 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5234 -1.7990 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 -2.7373 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8438 -5.0962 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9014 -4.1877 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6693 1.1511 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9007 -0.3863 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8084 -0.9809 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1790 -1.2104 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3081 1.8696 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 1.1827 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4889 3.6576 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9012 3.4274 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5434 2.2216 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 3.4323 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6745 2.9422 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1033 2.7218 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2064 -0.8768 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0639 0.3550 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7710 -1.4133 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1046 0.0646 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6212 1.4370 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2722 0.6420 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 -2.2119 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1728 -1.3669 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 -2.9561 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5943 -3.7906 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5853 -2.2600 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7810 -0.8609 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6290 1.9591 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9057 1.8004 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0314 4.2515 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 3.8518 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8071 4.3580 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 4.0381 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5253 -3.0651 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5334 -2.1079 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 -4.8660 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8099 -5.7516 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3808 -5.6160 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1932 -4.4846 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0498 -4.8002 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7282 -4.4137 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 21 1 0 0 0 0
2 28 1 0 0 0 0
3 20 1 0 0 0 0
3 34 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 30 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 21 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
22 27 2 0 0 0 0
23 24 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 27 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
29 32 1 0 0 0 0
31 33 1 0 0 0 0
31 66 1 0 0 0 0
32 33 2 0 0 0 0
32 67 1 0 0 0 0
33 35 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetamide
4.2 InChl
InChI=1S/C28H38N2O5/c1-19-15-24(27-21-8-5-9-22(21)28(32)35-25(27)16-19)34-18-26(31)30(13-14-33-2)17-20-7-6-12-29-11-4-3-10-23(20)29/h15-16,20,23H,3-14,17-18H2,1-2H3/t20-,23+/m0/s1
4.3 InChlKey
ZILHWNSAMQJTFC-NZQKXSOJSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C(CCC3)C(=O)O2)C(=C1)OCC(=O)N(CCOC)C[C@@H]4CCCN5[C@@H]4CCCC5
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
