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
-1.7226 -3.0108 0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 1.7837 -1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9102 1.1648 -1.0121 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7827 3.8256 -0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6053 1.0219 -0.2769 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2918 -0.9028 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 -0.0412 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5913 -1.6052 -0.0826 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3152 -1.7264 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 -1.3781 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0126 0.4758 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1592 -2.8741 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6961 1.9408 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 0.2848 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 -1.9230 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8448 -0.7478 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 -2.3642 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4190 -2.0512 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4237 1.5772 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 2.9874 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2238 -0.4789 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 1.8323 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6988 0.8028 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8687 2.9488 1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2576 -1.5420 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3432 -1.0576 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3983 -2.7917 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6340 -3.7837 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2335 2.4904 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 1.3527 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3941 -1.0056 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4144 -2.4788 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0466 -2.5299 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 -3.3939 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1150 -2.8675 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 1.1682 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7734 2.4300 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1559 2.8386 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7633 1.0175 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4442 3.1425 2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 3.7200 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3618 1.9738 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1588 -1.9705 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1694 -2.3325 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2771 -1.1469 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 5 1 0 0 0 0
2 36 1 0 0 0 0
3 11 2 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
10 17 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 20 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 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
(1R,10R)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,2-dihydronaphtho[1,2-g][1]benzofuran-11-one
4.2 InChl
InChI=1S/C21H20O4/c1-11-5-4-6-15-14(11)7-8-16-18(15)21(24,9-13(3)22)20(23)17-12(2)10-25-19(16)17/h4-8,12,24H,9-10H2,1-3H3/t12-,21+/m0/s1
4.3 InChlKey
WQYKPUPMMFGHQW-LAJNKCICSA-N
4.4 Canonical SMILES
CC1COC2=C1C(=O)C(C3=C2C=CC4=C(C=CC=C43)C)(CC(=O)C)O
4.5 lsomeric SMILES
C[C@H]1COC2=C1C(=O)[C@](C3=C2C=CC4=C(C=CC=C43)C)(CC(=O)C)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 |
| 白花丹参 |
Whiteflower Danshen |
Salvia miltiorrhiza f. alba |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 干地黄 |
Adhesive Rehmannia Dried Root |
Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h |
7. 相关靶点
8. 相关疾病
