3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-4.2489 -1.4552 1.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 2.3535 -1.0121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6366 2.6850 1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8060 0.3940 0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5181 -1.7737 -0.7544 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5040 1.3488 -0.3172 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9728 -1.5562 -0.4799 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8369 -0.0136 -0.4962 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3481 -0.3051 -0.9419 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4116 0.4383 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8216 -2.2009 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1062 -2.0437 0.9875 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0467 0.0840 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5855 -2.5376 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1103 -0.7873 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 -2.2484 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8459 0.5871 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2588 -0.0274 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2897 -3.5550 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4670 -0.1294 1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8511 1.3089 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2313 1.9910 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6088 -0.3397 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7322 2.3476 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4992 0.6900 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0655 2.0122 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 3.7100 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1872 -0.9773 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 -1.8096 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0337 0.2975 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4748 -0.0533 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2288 0.2890 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3228 1.5194 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9137 -3.2913 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 -1.9350 -2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2192 -1.7680 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 -2.2956 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 -3.6150 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 -2.6468 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9572 -2.7590 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9457 2.1908 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3969 -4.1010 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5067 -3.8362 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1417 -3.8910 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2420 0.2506 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8892 -1.3838 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3965 3.3778 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7699 2.8014 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2145 3.8707 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7624 4.3960 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4532 3.8947 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2568 -1.0300 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0591 -1.3680 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6715 -1.5877 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 22 2 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,15S,16S,20S)-7-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
4.2 InChl
InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15-,17-,20-/m0/s1
4.3 InChlKey
DTDADHMBRZKXSC-GKASHWOUSA-N
4.4 Canonical SMILES
CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=C4C=C(C=C5)OC
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=C(C=C5)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 |
| 催吐萝芙木 |
- |
- |
| 萝芙木茎叶 |
Common Devilpepper Stem and Leaf |
Rauvolfia verticillata |
| 一夜美登木 |
Heteroleaf Mayten |
Maytenus heterophylla |
7. 相关靶点
8. 相关疾病
