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
-4.0066 -1.6468 0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5094 0.7111 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -2.1231 0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6535 2.7450 0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2661 2.4582 -0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5403 -0.7095 0.0023 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1030 0.6647 0.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0119 -0.7228 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4289 1.7769 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 0.4699 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9380 1.8157 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1739 0.3753 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0586 -1.1875 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 -0.8986 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3548 -1.9691 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0325 -2.0592 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2467 -0.9447 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 1.6032 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 0.1173 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5786 1.4487 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4120 -0.4271 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 -1.7965 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6944 0.2989 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9564 0.8358 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8864 2.7450 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5938 1.6392 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7983 2.2939 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 2.4489 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7208 -0.5438 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7205 -2.2077 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1530 -1.2324 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9292 -2.8932 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 -3.0433 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5557 -1.4561 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9109 -0.0106 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9238 -2.6347 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7684 0.9219 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7854 0.9472 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5460 -0.3894 -0.0390 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,7R)-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-/m1/s1
4.3 InChlKey
RTKDBIDPGKCZJS-KZULUSFZSA-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 |
| 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 |
7. 相关靶点
8. 相关疾病
