3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
2.1154 -1.7412 -0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6083 1.3937 1.1919 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2989 0.1883 -1.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3469 -1.1730 -0.7816 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5953 -0.7115 -0.8578 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1346 -0.1169 0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8364 -0.0797 -0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7703 1.7399 0.0939 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7017 0.1995 -0.1306 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6818 -0.4006 0.2962 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9157 -0.5497 0.4936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0955 2.3094 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2257 0.2759 0.5191 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4095 2.4128 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8434 0.3393 -0.4163 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2382 1.2973 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7707 1.8572 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 2.1212 1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4962 -0.5777 0.4866 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7815 -1.9108 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5208 -1.5598 1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6907 0.3397 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2565 -0.1517 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0421 0.7484 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9306 -1.2592 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4665 -0.6716 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2705 -0.1096 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2085 -2.0330 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8266 -0.5382 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0348 -0.9456 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8677 0.0447 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2840 -0.7703 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1168 0.2202 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3250 -0.1875 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 0.0425 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 -0.2768 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6773 -0.8643 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 3.1558 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9278 2.7275 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2307 0.8451 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2881 2.2726 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3986 3.4967 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7832 0.1145 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1421 0.7696 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1683 1.8677 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 2.1411 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5410 2.3339 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 1.7543 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6854 3.2110 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5117 1.7316 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4774 -1.1114 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5748 -2.1349 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7771 -2.3002 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0815 -2.4755 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2266 -0.3622 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3238 -1.4814 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4139 -1.0458 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4752 -2.0976 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 -2.3139 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9617 1.5439 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1145 1.2160 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9444 -0.8859 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0979 -1.9515 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2448 -1.6824 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6149 0.0067 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1788 0.4935 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2514 -0.5318 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1791 -2.4802 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3365 -2.8428 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2583 -1.4273 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7111 0.3640 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4485 -1.0930 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9276 0.6739 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2982 -0.0522 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 56 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 26 1 0 0 0 0
5 29 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
6 55 1 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 28 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 70 1 0 0 0 0
31 33 2 0 0 0 0
31 71 1 0 0 0 0
32 34 2 0 0 0 0
32 72 1 0 0 0 0
33 34 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-2-phenoxyacetamide
4.2 InChl
InChI=1S/C27H40N2O5/c1-18(26(32)29-13-15-33-16-14-29)21-9-11-27(3)12-10-22(19(2)24(27)25(21)31)28-23(30)17-34-20-7-5-4-6-8-20/h4-8,18-19,21-22,24-25,31H,9-17H2,1-3H3,(H,28,30)/t18-,19+,21+,22-,24+,25-,27-/m0/s1
4.3 InChlKey
QADCHQVAOIJEPH-QOQAKOHJSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H](CC[C@]2([C@H]1[C@H]([C@H](CC2)[C@H](C)C(=O)N3CCOCC3)O)C)NC(=O)COC4=CC=CC=C4
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
