3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 1 0 0 0 0 0999 V2000
0.0149 2.3603 -0.2121 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.1928 -3.8072 0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8913 -1.5605 0.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8799 -3.1935 -0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0696 -3.7477 -1.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6166 -0.7234 2.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2851 0.1320 -0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4129 1.0170 -2.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3069 0.6968 1.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8944 1.4232 -1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2415 2.0230 0.3158 N 0 3 2 0 0 0 0 0 0 0 0 0
4.4350 0.3604 -0.9691 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3313 -0.9750 0.4818 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4970 -0.1565 1.4861 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0277 1.1805 -0.7057 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4241 -0.2237 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0465 1.2685 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7735 -2.4107 0.3656 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0035 -0.1932 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7262 -2.4589 0.0534 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5277 -1.6219 1.0542 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9853 3.3409 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4997 1.1985 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4240 3.1885 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1516 2.1159 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 -3.1973 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5387 1.8014 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6882 0.6969 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6862 2.3479 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9855 -4.3082 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9324 0.1134 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7275 -0.8585 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9361 1.7727 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0550 0.6727 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 -3.9113 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8314 -0.2557 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0566 -0.0643 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5968 0.0963 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3429 -0.9920 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6329 0.6645 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0928 0.5038 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8810 0.8682 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9417 2.3415 -2.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5189 1.9461 1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7408 0.5290 -2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3503 -1.0455 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6115 -0.6299 2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8784 1.7176 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4251 -0.1320 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0129 -0.7984 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 1.2164 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 1.8949 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0042 -2.8947 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5324 0.3722 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2269 0.3278 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9407 -2.1392 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -2.0396 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3683 3.9143 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9814 3.8621 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9475 4.1452 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4150 2.9524 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2450 -0.3985 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6092 3.2058 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9647 -4.5797 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4156 -5.2389 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4813 -3.6896 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9604 -0.7394 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8202 2.1954 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7690 -3.8290 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 -4.9683 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7204 -3.4720 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2276 -0.3499 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6282 -0.0425 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0177 -0.7318 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7943 -1.8486 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3936 -1.2922 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9693 2.4951 -2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8247 2.4727 -4.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6621 3.0796 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4247 2.7742 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5326 1.9504 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8080 2.0731 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4962 1.1203 -2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2481 -0.1568 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1646 -0.0368 -2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 20 1 0 0 0 0
2 30 1 0 0 0 0
3 21 1 0 0 0 0
3 32 1 0 0 0 0
4 26 1 0 0 0 0
4 35 1 0 0 0 0
5 26 2 0 0 0 0
6 32 2 0 0 0 0
7 34 1 0 0 0 0
7 39 1 0 0 0 0
8 40 1 0 0 0 0
8 43 1 0 0 0 0
9 41 1 0 0 0 0
9 44 1 0 0 0 0
10 42 1 0 0 0 0
10 45 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 28 1 0 0 0 0
12 62 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 46 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 21 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
29 33 2 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 34 2 0 0 0 0
31 67 1 0 0 0 0
32 36 1 0 0 0 0
33 34 1 0 0 0 0
33 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 41 1 0 0 0 0
37 72 1 0 0 0 0
38 40 2 0 0 0 0
38 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
40 42 1 0 0 0 0
41 42 2 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 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
M CHG 2 1 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-13-oxido-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-13-ium-19-carboxylate
4.2 InChl
InChI=1S/C33H40N2O10/c1-39-19-7-8-20-21-9-10-35(38)16-18-13-27(45-32(36)17-11-25(40-2)30(42-4)26(12-17)41-3)31(43-5)28(33(37)44-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+,35?/m1/s1
4.3 InChlKey
VRKGMHQUKPFVFT-DMUFBCNISA-N
4.4 Canonical SMILES
COC1C(CC2C[N+]3(CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
4.5 lsomeric SMILES
CO[C@H]1[C@@H](C[C@@H]2C[N+]3(CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)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 |
| 蔓长春花 |
Common Periwinkle |
Vinca minor |
| 属鸡骨常山 |
Constricted Alstonia |
Alstonia constricta |
| 印度萝芙木 |
Java Devilpepper |
Rauwolfia serpentina |
7. 相关靶点
8. 相关疾病
