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
-1.3461 3.0857 0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7253 2.8598 0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4556 -1.6478 -0.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8176 0.7143 -0.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 -3.0679 -0.0699 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.4914 -0.6221 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9145 -0.7010 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7324 -1.8190 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8443 0.6556 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 -2.0507 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7458 -3.0959 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6010 0.7223 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7135 1.7680 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3349 -0.4859 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6669 -1.7143 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7156 0.4420 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0871 1.6585 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6225 -4.3159 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7417 -0.4789 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3727 1.9161 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6116 3.7620 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4573 0.7121 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7710 1.9127 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8196 -2.1955 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4649 1.9858 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6967 -2.3135 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5806 -2.0190 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1991 -4.0810 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7488 -2.9176 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2531 -2.6301 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 0.3727 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 -4.3590 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0705 -4.4420 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 -5.1763 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9052 2.8946 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7170 4.4020 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6249 4.3947 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 2.8872 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5504 -1.5510 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2793 -3.1729 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 -2.3309 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2634 2.5522 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2179 2.5529 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5434 1.7979 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 16 2 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
20 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
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 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
15,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),7,12(20),13,15,17-heptaene
4.2 InChl
InChI=1S/C20H19NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8-9H,6-7,10H2,1-3H3
4.3 InChlKey
HCKFFNXOLCSPAI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C4=C5C=CC(=C(C5=CC1=C24)OC)OC)OCO3
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 |
| 白药子 |
Radix Stephaniae Cepharanthae. |
- |
| 椿皮 |
Ailanthus bark, Tree of heaven bark |
Cortex Tooe Sinensis |
| 地不容 |
Delavay Stephania |
Stephania delavayi [Syn. Stephania epigaea ] |
7. 相关靶点
8. 相关疾病
