3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-1.2520 -1.0111 -1.3352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9266 1.3507 0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1938 -1.2901 -0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7821 0.1050 -1.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0196 -1.5528 2.0355 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6228 -1.3257 -1.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2767 -1.5683 0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5201 2.4892 1.4946 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3619 -4.4358 -1.5054 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8655 1.6522 -0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3885 2.1761 0.0501 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2484 0.2825 0.5009 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1906 -0.8093 0.0917 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5928 1.0120 -0.3054 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2469 -0.3233 0.3810 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8885 2.7876 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 3.4198 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1117 2.6810 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 0.3891 2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6547 3.9422 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6223 -0.1368 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4376 -2.1829 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 4.1833 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2110 3.8156 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6870 -0.3210 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9195 0.8253 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0141 -1.8192 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9771 -0.7177 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2444 1.2484 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 -2.7998 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2388 -0.9578 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0691 -0.9162 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4211 0.8350 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1285 -1.3057 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3472 2.0678 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2110 -3.0157 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5678 -3.5287 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6472 1.2477 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0569 -3.9408 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6426 2.0672 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 -4.6188 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 1.4634 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5801 0.8860 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3557 -0.1898 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8408 3.1563 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9181 2.4425 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0205 1.8737 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8957 3.3429 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 3.2587 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4376 0.5649 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7477 -0.5375 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0471 1.2133 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 3.7338 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0920 4.8578 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7076 -0.2802 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7826 -2.9465 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 -2.1624 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4571 -2.5376 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0310 5.0493 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0627 -0.1885 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6351 3.0747 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2241 4.7756 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8673 3.9295 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6760 -0.1775 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1034 -0.0619 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6504 -1.7857 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1922 -0.8208 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4018 0.1910 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4818 2.4365 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5558 -2.4679 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5891 -3.4216 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5772 0.9375 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0515 -4.1244 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5725 2.4166 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2100 -5.3504 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 60 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 27 1 0 0 0 0
4 26 2 0 0 0 0
5 27 2 0 0 0 0
6 31 1 0 0 0 0
6 34 1 0 0 0 0
7 34 2 0 0 0 0
8 35 1 0 0 0 0
8 40 2 0 0 0 0
9 37 1 0 0 0 0
9 41 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 42 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 23 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 25 2 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 28 1 0 0 0 0
25 64 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 33 1 0 0 0 0
29 35 2 0 0 0 0
30 36 1 0 0 0 0
30 37 2 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 34 1 0 0 0 0
32 67 1 0 0 0 0
33 38 2 0 0 0 0
33 68 1 0 0 0 0
35 69 1 0 0 0 0
36 39 2 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
38 40 1 0 0 0 0
38 72 1 0 0 0 0
39 41 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
41 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
4.2 InChl
InChI=1S/C32H34N2O7/c1-20-8-5-11-24-30(2,13-12-21-16-25(35)39-19-21)32(4,38)27(41-29(37)23-10-7-15-34-18-23)26(31(20,24)3)40-28(36)22-9-6-14-33-17-22/h6-10,12-18,24,26-27,38H,5,11,19H2,1-4H3/b13-12+/t24-,26+,27+,30-,31+,32+/m1/s1
4.3 InChlKey
CFCKNUOZCOKYOO-JUJIBZTHSA-N
4.4 Canonical SMILES
CC1=CCCC2C1(C(C(C(C2(C)C=CC3=CC(=O)OC3)(C)O)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)C
4.5 lsomeric SMILES
CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 半枝莲 |
all - grass of Barbed Skullcap |
Herba Scutellariae barbatae |
7. 相关靶点
8. 相关疾病
