3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
-1.5711 -2.0641 -0.1454 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1131 1.3866 0.6940 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5350 0.5424 0.3870 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1997 -0.6342 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3179 -1.8889 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1088 -1.3399 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3015 0.1390 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1171 -2.0545 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 0.9594 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5602 -0.7262 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0683 0.4872 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9702 -0.5297 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2772 0.7930 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2720 1.0316 -2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 1.8159 2.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0120 -1.3688 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5637 1.3282 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4568 2.4976 -1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3057 -0.8524 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5751 0.4780 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 1.3680 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1626 -0.8614 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4299 -0.3676 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6480 -1.8735 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 -2.7655 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0883 -1.7741 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 -1.5172 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 -2.5086 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1733 -2.7315 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0420 2.3606 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1159 0.6872 -3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2963 2.1945 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4729 2.1540 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 -2.4096 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7724 2.3653 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6996 3.0300 -2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3553 2.8496 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4397 2.7994 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1065 -1.4980 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 0.8617 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(13R,14Z)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene
4.2 InChl
InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3+/t14-/m0/s1
4.3 InChlKey
LCVACABZTLIWCE-MIJQFGFMSA-N
4.4 Canonical SMILES
C/C=C/1\CN2CC[C@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3
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 |
| 长春花 |
Madagascar Periwinkle |
Catharanthus roseus |
| 直立长春花 |
Erect Periwinkle |
Vinca erecta |
7. 相关靶点
8. 相关疾病
