3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
-4.1307 -1.6683 0.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0276 0.9152 1.6145 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8450 -2.1348 0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 2.7410 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2062 2.4413 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6032 -0.7149 -0.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1900 0.6601 0.2168 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0777 -0.7322 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4957 1.7673 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 0.4594 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9997 1.8046 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1080 0.3650 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0591 -1.1522 -1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7321 -0.9088 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4248 -1.9777 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0382 -2.0684 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1770 -0.9564 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9992 1.5935 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0448 0.1036 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 1.4348 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3435 -0.4424 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1702 -1.8105 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6277 0.2808 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2686 0.6838 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 2.7412 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6483 1.6339 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8583 2.3261 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5316 2.4017 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6328 -0.5303 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7756 -2.1921 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1519 -1.1172 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0007 -2.9006 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4215 -3.0519 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6342 -1.5912 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5433 0.2445 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8501 -2.6490 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7300 0.8747 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6938 0.9567 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4772 -0.4083 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 34 1 0 0 0 0
2 7 1 0 0 0 0
2 35 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 18 2 0 0 0 0
5 20 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
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
4.2 InChl
InChI=1S/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,7,12,19,22H,4,6H2,1-2H3/t12-,18+/m0/s1
4.3 InChlKey
RTKDBIDPGKCZJS-KPZWWZAWSA-N
4.4 Canonical SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)O)O
4.5 lsomeric SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@@H]([C@]4(C)O)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 |
| 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 |
7. 相关靶点
8. 相关疾病
