3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-1.0598 0.8450 -1.2937 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3450 2.4353 -0.8358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1555 3.5660 0.8122 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5016 -1.5596 0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8796 -3.6375 -0.7784 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3120 -0.8975 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3071 2.3118 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6278 1.2127 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 -0.0959 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0155 2.1041 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3380 -1.1496 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1330 -1.0566 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7992 -0.0630 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5674 -0.2608 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 -2.3336 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 -1.4392 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9209 -1.9842 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -2.4776 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1959 -0.0139 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0466 3.4460 -1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3418 3.9186 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3168 -1.9259 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 -0.9445 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2538 1.0259 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3745 1.5472 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8390 2.2045 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 2.8819 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2096 0.5498 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3315 -3.1574 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4523 -2.7676 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6883 0.7495 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 3.7498 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5944 4.3487 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4417 3.0435 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2668 3.6173 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3150 3.5360 2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 5.0104 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8948 -2.6594 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8991 -0.7395 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8484 -3.5620 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6732 -1.6165 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
4 16 1 0 0 0 0
4 39 1 0 0 0 0
5 18 1 0 0 0 0
5 40 1 0 0 0 0
6 23 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
17 22 2 0 0 0 0
17 30 1 0 0 0 0
19 23 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol
4.2 InChl
InChI=1S/C17H18O6/c1-21-17(22-2)8-10-5-14(19)15(20)7-13(10)12-4-3-11(18)6-16(12)23-9-17/h3-7,18-20H,8-9H2,1-2H3
4.3 InChlKey
SVSDBMDJWUPWHK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1(CC2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC1)O)O)OC
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 |
| 苏木 |
Sappan Caesalpinia |
Caesalpinia sappan |
7. 相关靶点
8. 相关疾病
