3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-2.2108 -2.1703 0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 1.2680 -2.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 2.4033 0.9622 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3497 -2.5199 0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3508 0.5560 0.0410 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0755 -0.7049 -0.5492 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8718 0.2052 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 -1.9626 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4838 1.7020 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9954 1.0024 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4167 -1.0606 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6064 -0.6460 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8947 1.2936 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5408 1.0157 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0227 -1.3807 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0148 -0.2925 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4046 -0.5408 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 2.0942 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2825 0.5757 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7823 1.8719 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9930 -1.8136 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6591 0.3983 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3639 -1.9745 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1982 -0.8687 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6200 1.5487 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7641 -0.8365 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8522 -1.9324 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1099 -2.8477 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9988 2.6277 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5331 1.9444 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9561 0.2111 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4976 1.8792 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0443 1.2868 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0157 -0.6620 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9783 0.2464 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0181 -1.5145 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9876 1.9877 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0762 3.1185 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4215 2.7506 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3948 -2.7188 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7722 -2.9675 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2610 -1.0121 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6139 2.0932 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6513 1.2170 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3705 2.2296 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 37 1 0 0 0 0
3 13 2 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(hydroxymethyl)-4,8,9-trimethyl-9,10-dihydronaphtho[2,1-g]chromene-7,12-dione
4.2 InChl
InChI=1S/C21H20O4/c1-11-5-4-6-14-13(11)7-8-15-16(14)19(24)20-17(18(15)23)21(3,10-22)12(2)9-25-20/h4-8,12,22H,9-10H2,1-3H3
4.3 InChlKey
LOLTUKHHUOCHAV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1COC2=C(C1(C)CO)C(=O)C3=C(C2=O)C4=CC=CC(=C4C=C3)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
7. 相关靶点
8. 相关疾病
