3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 99 0 1 0 0 0 0 0999 V2000
2.0308 -2.1665 -1.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 -2.6122 0.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 -2.3556 1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5357 3.1968 -0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0848 -0.9074 1.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7078 0.3247 -1.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1817 -0.8552 0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1517 -2.5517 1.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8608 2.8172 0.6051 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4138 0.3137 -1.7896 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.4318 0.9604 0.8633 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 0.8307 0.3836 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4932 -0.2589 0.9841 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6663 0.1843 -1.0131 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8577 0.8966 1.1387 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1129 -1.2554 -0.5674 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6731 -0.4069 1.2571 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5788 -1.2605 -0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0697 -1.6278 0.5219 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9193 -0.0888 0.3338 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8416 2.2725 0.4260 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8956 1.8969 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2212 1.1324 0.4256 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0943 0.0962 1.5294 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6403 -0.8937 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7867 -0.3071 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 1.3127 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 0.4776 -0.9643 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6326 2.4212 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9358 -1.0966 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 0.0063 -3.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5030 -2.9996 2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 0.5059 -4.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4635 4.5159 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3225 -0.4681 2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8934 0.3068 -2.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2189 -1.6559 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4697 -1.3017 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0300 -0.0285 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 -2.2739 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2066 0.2727 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2626 -1.9728 -1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8229 -0.6995 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8641 2.2753 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9358 3.0275 1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4373 -0.1593 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4586 0.6948 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 1.2248 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3612 -0.9843 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3244 -2.2749 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9359 2.5928 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6215 2.3327 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0181 2.7273 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0728 1.8028 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1145 0.5758 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4188 -1.6709 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2039 -0.9622 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8184 -1.3755 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6837 0.1232 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5299 1.4417 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4904 1.4413 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8787 1.1679 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7753 2.4896 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 3.3737 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0283 -0.9607 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6506 -2.1322 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 -2.3769 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7409 -3.1874 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 0.5130 -3.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 -1.0618 -3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9555 -3.5896 3.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0494 -3.6863 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 -2.2733 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5308 -0.1013 -3.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 1.5507 -3.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4123 0.4519 -5.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 5.1553 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8558 4.5632 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4464 4.9134 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0369 -1.2927 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2017 -0.2082 3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7235 0.3833 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5780 1.2552 -3.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3597 -0.5264 -3.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9612 0.1781 -2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6586 -3.2694 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7050 1.2307 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7422 -2.7296 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5765 0.6877 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7391 -0.4665 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0275 3.2995 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6722 2.4131 2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4276 3.9371 2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 67 1 0 0 0 0
2 18 1 0 0 0 0
2 68 1 0 0 0 0
3 19 1 0 0 0 0
3 32 1 0 0 0 0
4 21 1 0 0 0 0
4 34 1 0 0 0 0
5 24 1 0 0 0 0
5 35 1 0 0 0 0
6 28 1 0 0 0 0
6 36 1 0 0 0 0
7 30 1 0 0 0 0
7 37 1 0 0 0 0
8 37 2 0 0 0 0
9 44 2 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
10 31 1 0 0 0 0
11 39 1 0 0 0 0
11 44 1 0 0 0 0
11 89 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 21 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
17 49 1 0 0 0 0
18 25 1 0 0 0 0
19 50 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 30 1 0 0 0 0
21 29 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 28 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 29 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 33 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
39 41 2 0 0 0 0
40 42 1 0 0 0 0
40 86 1 0 0 0 0
41 43 1 0 0 0 0
41 87 1 0 0 0 0
42 43 2 0 0 0 0
42 88 1 0 0 0 0
43 90 1 0 0 0 0
44 45 1 0 0 0 0
45 91 1 0 0 0 0
45 92 1 0 0 0 0
45 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate
4.2 InChl
InChI=1S/C34H48N2O9/c1-7-36-16-31(17-45-29(38)19-10-8-9-11-22(19)35-18(2)37)13-12-24(42-4)33-21-14-20-23(41-3)15-32(39,25(21)26(20)43-5)34(40,30(33)36)28(44-6)27(31)33/h8-11,20-21,23-28,30,39-40H,7,12-17H2,1-6H3,(H,35,37)/t20-,21-,23+,24+,25-,26+,27-,28+,30+,31+,32-,33+,34-/m1/s1
4.3 InChlKey
NUXFDCYXMLVOFU-AYBRVATOSA-N
4.4 Canonical SMILES
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C
4.5 lsomeric SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C
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 |
| 草地乌头 |
Meadow Monkshood |
Aconitum umbrosum |
| 飞燕草 |
Rocket Consolida |
Consolida ajacis [Syn. Delphinium ajacis] |
7. 相关靶点
8. 相关疾病
