3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-3.3951 -1.9335 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6955 -2.5402 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2616 2.5611 -0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8749 0.3703 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 -1.0862 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3521 0.5694 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4395 -0.5200 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4483 -2.0838 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 -1.9416 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0372 -0.2586 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 0.7458 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5083 1.2650 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 1.0708 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8448 1.8803 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8025 0.2829 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2787 0.3222 -0.2507 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9793 -1.3605 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3955 -0.9733 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4795 2.1308 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8693 1.4058 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6070 -1.1548 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9880 1.2481 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0480 -1.2722 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3165 -1.2595 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7732 -3.1048 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 -1.9370 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7681 -2.3848 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4377 -2.5268 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 0.1852 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5822 0.5484 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3690 1.8098 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0233 1.1078 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4351 2.3317 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5753 1.0414 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 2.7363 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5675 0.5811 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1456 3.1636 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0129 -1.3103 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3362 -1.5420 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6685 1.0669 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7849 2.2982 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0723 1.1018 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 17 2 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 2 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 19 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
19 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,4,8-trimethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
4.2 InChl
InChI=1S/C19H20O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,10H,4-5,8-9H2,1-3H3
4.3 InChlKey
VUIHARLRBGHPEA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C
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
