3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-2.8063 -3.8123 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5257 -1.6335 -0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8281 4.9642 -0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8183 -0.5318 -0.3222 N 0 0 2 0 0 0 0 0 0 0 0 0
3.3920 -1.6178 0.5505 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4468 -2.6795 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 -2.0124 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2611 -0.4224 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7113 -1.8785 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 0.6884 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0235 -0.8171 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5613 0.4929 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3809 -1.0229 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 1.6225 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 0.0983 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7081 1.4302 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 -2.3233 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 2.9493 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6482 -0.1664 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5220 2.5957 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 -2.5401 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1763 -1.4574 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3708 4.0653 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9969 3.8878 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9952 -4.4402 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2073 -1.6942 1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 6.2553 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4419 -1.3169 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1851 -3.3044 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5907 -3.3415 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 -2.7124 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 -2.5268 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5114 0.0975 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7481 0.0998 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4673 -2.0060 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1447 -2.2194 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3387 1.4170 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 1.0919 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 -3.2063 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2727 3.1437 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3701 0.6455 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6066 2.5215 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8603 5.0328 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3892 -5.4456 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7159 -3.8797 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0423 -4.5233 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2728 -1.8409 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0787 -0.7578 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8424 -2.5360 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6492 6.4326 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6167 6.4139 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0284 6.9934 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 23 2 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
4.2 InChl
InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s1
4.3 InChlKey
NCVWJDISIZHFQS-CQSZACIVSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3=C(CC4CCCN4C3)C5=CC(=C(C=C52)OC)OC
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCN4C3)C5=CC(=C(C=C52)OC)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 |
| 射干 |
Blackberrylily Rhizome |
Rhizoma Belamcandae |
| 徐长卿 |
Paniculate Swallowwort Root |
Radix Cynchi Paniculati |
7. 相关靶点
8. 相关疾病
