3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-0.2338 4.4771 -0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9543 -2.7813 -0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1410 -1.8055 -0.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8582 4.9238 0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6105 -2.3659 1.9933 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1489 -3.4629 -0.5025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 2.1106 -0.4140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8768 1.5782 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8630 3.3420 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1564 2.6877 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0474 0.6970 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0234 4.1498 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3272 2.0577 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8457 -0.6690 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3123 1.2744 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9480 -1.4349 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5434 0.6058 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1966 -0.8778 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4120 0.4761 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 -0.1979 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8122 0.0747 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3473 -3.0092 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6773 -1.5719 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0166 -1.2991 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9491 -2.1225 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3348 -2.9120 2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4214 -3.9452 -1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1116 1.3366 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2134 2.3979 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 0.9947 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7118 3.4290 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9362 3.3931 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2302 2.6198 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 -1.1212 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4648 2.3396 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3980 0.9105 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2650 0.2265 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8666 0.7070 -2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7525 -3.7124 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4245 -3.4599 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2225 -1.6565 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 -3.5196 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 -2.1114 2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 -3.5502 3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3587 -3.5371 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5762 -3.7749 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5539 -5.0295 -1.7411 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 16 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 12 2 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one
4.2 InChl
InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8+/t15-/m0/s1
4.3 InChlKey
CSKOHFAJPKLSBP-MDNIKOHYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=C2C(COC2=O)CC3=CC4=C(C=C3)OCO4)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/2\[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)OC
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 |
| 红柴胡 |
Red Thorowax |
Bupleurum scorzonerifolium |
7. 相关靶点
8. 相关疾病
