3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
-0.2299 2.5917 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6165 2.8227 -0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4076 0.6512 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4540 1.6877 0.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3677 -0.8552 -0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 -3.4383 -0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4737 -2.3384 0.2412 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0823 -0.9546 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7647 -2.4927 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4931 -0.8007 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2135 0.1589 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3911 -2.0055 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6481 -3.2519 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7423 -1.3660 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2529 -0.0660 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8390 1.3927 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 0.4660 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2126 1.5352 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1208 -1.6168 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 0.9394 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 0.6792 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0330 -0.5945 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3525 3.4870 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9429 1.5082 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8642 1.8609 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1605 -2.4125 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4894 -2.4789 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 -3.4578 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2045 -1.7960 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8387 -2.2036 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9767 -4.3231 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4326 -3.1850 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2918 -4.1277 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4813 -2.6156 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 1.9451 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2528 4.2482 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 3.9835 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3682 1.4476 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9673 1.1856 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9766 2.5399 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8527 -0.0268 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3394 0.9518 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0076 2.1279 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5913 2.6767 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 41 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 20 2 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-16-ol
4.2 InChl
InChI=1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/t12-/m0/s1
4.3 InChlKey
FZXIOJQNDYKPCE-LBPRGKRZSA-N
4.4 Canonical SMILES
COC1=C(C=C2CC3C4=C(CCN3)C(=C5C(=C4C2=C1)OCO5)OC)O
4.5 lsomeric SMILES
COC1=C(C=C2C[C@H]3C4=C(CCN3)C(=C5C(=C4C2=C1)OCO5)OC)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 |
| 化橘红 |
Pummelo Peel |
Exocarpium Citri grandis |
| 决明子 |
Cassia Seed |
Semen Cassiae;Semen Sene |
| 无叶藤 |
Filiform Cassytha |
Cassytha filiformis |
7. 相关靶点
8. 相关疾病
