3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 93 0 1 0 0 0 0 0999 V2000
-0.4489 3.1449 -0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8332 0.6904 -0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6931 3.1730 -0.6850 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8871 3.8823 0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6672 -0.1586 -2.5437 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5167 0.1074 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7264 -1.9952 -0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2612 1.1666 2.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2412 -0.4744 1.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 -2.1129 0.3369 N 0 0 1 0 0 0 0 0 0 0 0 0
5.6731 -0.0643 1.0194 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4198 0.6670 -0.6661 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6652 -0.4941 -1.3425 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6362 0.3500 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 1.9978 -0.9211 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2912 -1.0205 1.0686 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3945 -1.8223 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 -0.5561 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2048 1.9598 -0.5047 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5257 0.7690 -1.1321 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7693 -1.0659 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2834 -3.4116 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4564 -2.1777 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7512 -3.4504 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4028 3.1295 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8312 -1.8296 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9395 -0.4993 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6463 3.3855 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9987 -2.5125 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 0.2071 -1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1627 0.1794 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2278 -1.8444 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3061 -0.5191 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 4.2109 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0766 0.2018 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1973 -0.2325 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5338 1.4629 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5182 -0.2956 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7740 0.4720 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5131 -1.1231 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7636 -1.1830 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0245 0.4122 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0191 -0.4153 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7770 -3.3342 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9661 0.5726 3.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2289 0.4504 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4118 0.7298 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6720 -0.3176 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 1.1392 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6720 0.3599 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 2.2262 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1717 -1.2299 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3504 -1.7896 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8108 -2.6325 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3209 -1.3537 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1073 -0.8375 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1393 1.9151 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 0.9579 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7142 -4.2171 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2662 -3.6444 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2678 -4.2990 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7733 -3.6037 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4565 0.8600 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5059 2.9952 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 3.0146 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7825 4.4708 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9532 -3.5460 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1597 1.2082 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1277 -2.3727 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0822 5.1920 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5765 4.0819 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5011 4.1368 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0383 0.5383 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1703 -0.5831 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9599 2.1127 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2119 1.5517 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5739 1.8029 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0321 1.1438 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3242 -1.7264 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8438 -3.8600 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9633 -3.3443 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5996 -3.8510 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5659 -0.3304 3.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9005 0.3324 3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2152 1.2928 4.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1442 0.2789 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4471 0.2960 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8983 1.4800 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 28 1 0 0 0 0
2 20 1 0 0 0 0
2 30 1 0 0 0 0
3 25 1 0 0 0 0
3 34 1 0 0 0 0
4 25 2 0 0 0 0
5 30 2 0 0 0 0
6 33 1 0 0 0 0
6 37 1 0 0 0 0
7 41 1 0 0 0 0
7 44 1 0 0 0 0
8 42 1 0 0 0 0
8 45 1 0 0 0 0
9 43 1 0 0 0 0
9 46 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
11 21 1 0 0 0 0
11 27 1 0 0 0 0
11 63 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 47 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 48 1 0 0 0 0
14 16 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
15 51 1 0 0 0 0
16 21 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 20 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 20 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 31 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 32 2 0 0 0 0
29 67 1 0 0 0 0
30 35 1 0 0 0 0
31 33 2 0 0 0 0
31 68 1 0 0 0 0
32 33 1 0 0 0 0
32 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 36 2 0 0 0 0
35 73 1 0 0 0 0
36 38 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 42 1 0 0 0 0
39 78 1 0 0 0 0
40 41 2 0 0 0 0
40 79 1 0 0 0 0
41 43 1 0 0 0 0
42 43 2 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
45 83 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
46 86 1 0 0 0 0
46 87 1 0 0 0 0
46 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
4.2 InChl
InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1
4.3 InChlKey
SZLZWPPUNLXJEA-QEGASFHISA-N
4.4 Canonical SMILES
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC
4.5 lsomeric SMILES
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)/C=C/C6=CC(=C(C(=C6)OC)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 |
| 大叶萝芙木 |
Largeleaf Devilpepper |
Rauwolfia macrophylla |
| 顶羽菊 |
Creeping Acroptilon |
Acroptilon repens |
| 光亮萝芙木 |
Shining Devilpepper |
Rauwolfia nitida |
| 印度萝芙木 |
Java Devilpepper |
Rauwolfia serpentina |
7. 相关靶点
8. 相关疾病
