3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-3.2779 1.2307 -1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8807 2.2487 0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1745 1.2063 -0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3445 -2.7579 -0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9030 -2.1203 -0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2728 -0.1802 0.5261 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6617 -1.5540 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7668 0.0855 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7278 -2.6423 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 -0.9438 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3067 -2.3666 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5479 -0.6088 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7358 -0.0598 1.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3034 1.3964 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0412 0.8277 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9771 0.7221 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0495 1.7118 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 1.0042 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5976 -1.6280 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4032 0.1206 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0733 -1.2493 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 0.8555 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2344 2.1484 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9759 0.3621 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 2.1910 -2.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6315 -1.5359 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6966 -1.8054 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0553 -3.6187 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7548 -2.7027 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2394 -2.6022 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 -3.0569 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7909 -0.3359 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 -0.7043 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6354 0.9663 2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0021 2.1941 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 2.7358 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7831 3.0666 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.0620 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7128 1.1656 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2254 -0.4157 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1775 2.4273 -3.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1155 3.1084 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7938 1.7736 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 15 2 0 0 0 0
4 19 2 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 19 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 35 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (6S)-1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate
4.2 InChl
InChI=1S/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3/t20-/m0/s1
4.3 InChlKey
YFDKIHAZVQFLRC-FQEVSTJZSA-N
4.4 Canonical SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C(=O)OC
4.5 lsomeric SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)C(=O)OC
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 |
| 白花丹参 |
Whiteflower Danshen |
Salvia miltiorrhiza f. alba |
| 暴马子 |
Amur Lilac |
Syringa amurensis [Syn. Syringa reticulata var. am |
| 楮实子 |
Broussonetiae Fructus |
- |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 甘西鼠尾草 |
Przewalsk Sage |
Salvia przewalskii |
| 红根草 |
Hispid Sage |
Salvia prionitis |
| 黄花鼠尾草 |
Yellowflower Sage |
Salvia flava |
| 戟叶鼠尾草 |
Hastateleaf Sage |
Salvia bulleyana |
| 栗色鼠尾草 |
Chestnut Sage |
Salvia castanea |
7. 相关靶点
8. 相关疾病
