3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
-4.2960 -1.4877 -1.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6101 -2.1631 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 2.7620 -0.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0813 2.4079 0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8030 -0.5744 -0.0359 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3327 0.8135 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 -0.6307 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4787 0.5414 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6296 1.9037 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 1.9048 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0646 0.4083 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3532 -1.0234 1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5276 -0.8823 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 -1.8944 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -2.0219 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9714 -0.9671 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8588 1.6111 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8648 0.0715 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3674 1.4168 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1496 -0.5076 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9428 -1.8720 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4510 0.1836 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4164 0.8680 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1904 0.9839 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 1.7599 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0572 2.8825 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6577 2.5318 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9953 2.3729 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1120 -2.0743 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9552 -0.4264 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4471 -0.9566 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2567 -2.8019 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1626 -3.0180 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2680 -1.4633 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6020 -2.7282 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5355 0.8097 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2836 -0.5275 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5656 0.8240 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 34 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
4.2 InChl
InChI=1S/C18H16O4/c1-9-8-22-17-11-5-6-12-10(4-3-7-18(12,2)21)14(11)16(20)15(19)13(9)17/h5-6,8,21H,3-4,7H2,1-2H3
4.3 InChlKey
JVRKHBLVECIWMZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)O
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
