3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 94 0 1 0 0 0 0 0999 V2000
1.4036 0.7019 2.5307 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2387 2.4153 1.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9562 2.7821 -0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5070 -2.8741 -1.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6121 1.8794 -0.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3262 -0.7078 1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6094 0.4168 -0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 2.4217 -0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0617 -1.4842 1.0456 N 0 0 2 0 0 0 0 0 0 0 0 0
-7.3484 1.9919 -1.0529 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1955 -0.5172 -0.9242 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1173 0.6349 -0.8342 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3036 -0.8192 0.5940 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5945 -0.0102 -1.4642 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5986 0.6313 1.1228 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2660 1.1653 -0.7258 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0626 1.0739 0.8015 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5362 1.4971 0.3911 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2775 0.0004 -0.5198 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7290 -1.6920 -1.8595 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7263 -1.0735 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9595 -0.4387 -0.8535 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7367 1.0374 -1.1352 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1427 0.2228 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1905 -0.7359 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6701 -0.9661 -1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9715 -0.7376 0.6570 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7253 -2.1351 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3886 1.0734 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1531 -2.0725 2.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1508 3.6350 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9912 -3.0396 2.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5853 -3.6240 -2.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8974 1.9555 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4891 -1.5176 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7216 1.2073 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9365 0.3984 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1921 0.7986 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8038 -0.7831 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3151 0.0169 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9269 -1.5645 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1824 -1.1646 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0877 1.2017 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 -1.4959 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 0.3244 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9056 2.1249 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2808 1.6759 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 -1.3143 -2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9475 -1.3050 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 -2.0163 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8807 -0.8124 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8220 1.2464 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6878 -0.3561 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8328 0.9008 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0418 -1.4255 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3410 -0.0311 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6783 -1.3722 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6950 -0.4223 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5931 -1.7586 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0012 -2.6975 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8748 -2.8485 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2194 1.8024 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4507 1.6056 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4530 0.6934 2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0106 2.4037 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0861 -2.6431 2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1622 -1.3262 3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2453 4.6211 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 3.7523 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 3.2793 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9445 -2.5254 2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1058 -3.7533 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7901 -3.6179 3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9946 -3.0216 -3.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 -4.4601 -2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6166 -4.0442 -3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3804 0.9750 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8197 2.3685 -2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5175 2.6270 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8622 -1.1722 3.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2713 -2.5659 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5338 -1.4505 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 -1.1154 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2995 0.3170 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8243 -2.4829 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2671 2.2634 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5510 2.5708 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0567 -1.7727 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 64 1 0 0 0 0
2 17 1 0 0 0 0
2 65 1 0 0 0 0
3 18 1 0 0 0 0
3 31 1 0 0 0 0
4 20 1 0 0 0 0
4 33 1 0 0 0 0
5 23 1 0 0 0 0
5 34 1 0 0 0 0
6 27 1 0 0 0 0
6 35 1 0 0 0 0
7 29 1 0 0 0 0
7 36 1 0 0 0 0
8 36 2 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 30 1 0 0 0 0
10 38 1 0 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 46 1 0 0 0 0
17 24 1 0 0 0 0
18 47 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 29 1 0 0 0 0
20 28 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 32 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 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 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
38 40 2 0 0 0 0
39 41 1 0 0 0 0
39 83 1 0 0 0 0
40 42 1 0 0 0 0
40 84 1 0 0 0 0
41 42 2 0 0 0 0
41 85 1 0 0 0 0
42 88 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,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-aminobenzoate
4.2 InChl
InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28?,29+,30-,31+,32-/m1/s1
4.3 InChlKey
NNDHDYDFEDRMGH-CAEIVAEBSA-N
4.4 Canonical SMILES
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
4.5 lsomeric SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([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=C7N
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 |
| 白鹤乌头 |
Whitethroat Monkshood |
Aconitum leucostomum |
| 草乌头 |
Radix Aconiti |
- |
| 峨眉翠雀花 |
Emei Larkspur Equivalent plant: Delphinium bonvalo |
Delphinium omeiense |
| 黑水翠雀 |
Potanin Larkspur Variety |
Delphinium potaninii var. jiufengshanense |
| 喜马旋覆花 |
Himalayan Inula |
Inula royleana |
7. 相关靶点
8. 相关疾病
