3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
0.9308 1.9474 -1.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6468 2.1068 -1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9129 0.7604 0.9307 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0416 1.7405 0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3500 -0.2635 -1.7192 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 -4.6026 -0.5416 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4805 -2.2770 -0.5383 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5518 -2.1202 0.4685 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0140 -2.2437 1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6257 -0.9912 2.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3609 -0.8560 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4248 -0.1491 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7720 0.5453 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 0.4425 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5296 1.2985 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8181 -0.0655 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 -1.0235 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3579 1.6052 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9162 1.3738 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 0.6949 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5820 -0.0126 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 -3.5100 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7722 1.8690 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7571 1.2230 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 -3.3872 -2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 1.2227 -2.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 3.4761 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7429 1.1959 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 -2.9972 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7702 -3.0402 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7901 -2.5867 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1662 -0.3718 2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2485 -1.2979 3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 -1.4516 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 -0.5993 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9165 -2.0364 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7800 2.5029 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0304 2.7756 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5358 -3.0295 -2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7752 -2.6863 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4549 -4.3632 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2719 1.2872 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1289 0.3670 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7748 0.8825 -2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3664 1.8917 -3.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3989 3.5682 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9269 4.0230 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 3.9145 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7533 1.6159 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2676 1.4616 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8324 0.1070 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 26 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 20 1 0 0 0 0
3 42 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
4.2 InChl
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
4.3 InChlKey
JRRUSQGIRBEMRN-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O
4.5 lsomeric SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 百合 |
Bulb of Greenish Lily |
Bulbus Lilii |
7. 相关靶点
8. 相关疾病
