3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
-0.8813 -0.3063 -1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1160 -2.7658 -1.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7238 -2.3240 -0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8230 -1.8288 1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8891 0.1814 0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6507 2.0618 -0.3995 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.5859 0.6929 0.1659 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6870 -0.3769 -0.5618 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2841 0.9476 1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 -1.7325 -0.1151 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4200 2.8294 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0478 2.2345 1.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9320 -0.0414 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8069 -0.1963 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3529 2.7523 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7581 -1.3621 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 2.0945 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4485 0.9909 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5883 -1.1837 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 1.1660 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9441 -0.9713 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5518 0.1714 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8597 -1.9428 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0550 -1.0907 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2156 1.1129 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5973 0.1350 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9758 -2.0672 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4933 2.7035 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 3.9102 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 2.0234 2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4168 2.9172 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8865 0.4553 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1236 2.9749 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5827 3.7266 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 2.8772 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2213 1.7453 -2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 -0.1754 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1636 -2.1117 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6029 -3.5487 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 2.0642 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4963 -2.8272 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4517 -1.1825 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5890 -1.6133 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7668 -1.6938 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4679 -0.9174 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 37 1 0 0 0 0
2 10 1 0 0 0 0
2 39 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 16 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraene-2,3-diol
4.2 InChl
InChI=1S/C18H21NO5/c1-22-15-9-17-4-2-5-19(17)6-3-11-7-13-14(24-10-23-13)8-12(11)18(17,21)16(15)20/h7-9,16,20-21H,2-6,10H2,1H3
4.3 InChlKey
MVSKPPYUIBULOR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC23CCCN2CCC4=CC5=C(C=C4C3(C1O)O)OCO5
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 |
| 三尖杉 |
Fortune Plumyew |
Cephalotaxus fortunei |
| 喜树 |
Common Camptotheac |
Camptotheca acuminata |
7. 相关靶点
8. 相关疾病
