3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 91 0 1 0 0 0 0 0999 V2000
-0.9767 1.0094 0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2641 1.6259 -1.7839 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7544 3.9265 0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1323 3.6462 0.8534 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6834 -3.4946 -0.3988 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 -5.9948 -0.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5254 -2.3873 0.8644 N 0 0 2 0 0 0 0 0 0 0 0 0
4.7369 3.1579 0.0983 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.5481 -1.3350 0.4967 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6139 2.7416 0.9887 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1303 0.0770 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7833 -2.2520 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2831 2.4962 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 0.2719 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4665 -0.8944 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9177 -1.6368 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 4.0759 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1471 2.7904 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 3.3631 -1.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0363 1.5203 1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3046 1.2079 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1726 1.9677 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7435 -2.4604 2.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0371 1.5736 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0142 1.6648 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9529 -2.8004 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9514 2.4962 -1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8194 3.8121 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8429 2.5000 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8098 0.1377 1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 1.9242 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2056 2.6799 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4136 -2.5676 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3981 -4.1149 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1200 -0.8155 2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2366 -0.2120 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3215 -3.6345 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4930 -5.1772 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 -2.3341 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7736 -2.0509 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8825 -1.4443 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8633 -4.9391 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2854 1.9260 -3.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8115 4.5665 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9438 -6.6130 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7372 -1.3718 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4126 3.5847 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4804 -3.0511 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5942 -2.4238 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0366 -0.8950 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1821 -0.7545 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3614 -0.7682 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6767 -1.8019 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 4.4098 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8184 4.9730 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8066 2.5502 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9374 4.0806 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4670 1.6018 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0816 1.5782 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2380 1.7524 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1487 -1.5354 2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8033 -2.6863 2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4315 -3.2780 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1071 1.7212 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9281 2.7273 -2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6288 4.1062 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2797 3.1431 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4726 4.7103 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 -1.5405 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4509 -4.3211 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 -0.5825 3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8088 0.4845 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8545 -6.1918 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2062 -2.7598 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1744 -1.6828 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7344 4.4091 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1940 3.0021 -3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 1.6220 -3.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 1.3426 -3.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 4.6465 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2133 5.5737 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4762 4.0155 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0112 -7.0364 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 -5.8939 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6660 -7.4228 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 31 1 0 0 0 0
2 43 1 0 0 0 0
3 32 1 0 0 0 0
3 44 1 0 0 0 0
4 29 1 0 0 0 0
4 76 1 0 0 0 0
5 37 1 0 0 0 0
5 39 1 0 0 0 0
6 42 1 0 0 0 0
6 45 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 46 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 47 1 0 0 0 0
11 14 1 0 0 0 0
11 21 2 0 0 0 0
12 15 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 18 1 0 0 0 0
13 22 2 0 0 0 0
14 15 1 0 0 0 0
14 24 2 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 26 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 19 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 19 1 0 0 0 0
18 27 2 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 30 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 29 1 0 0 0 0
22 25 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 32 1 0 0 0 0
24 64 1 0 0 0 0
25 31 2 0 0 0 0
26 33 2 0 0 0 0
26 34 1 0 0 0 0
27 31 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 32 2 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
33 37 1 0 0 0 0
33 69 1 0 0 0 0
34 38 2 0 0 0 0
34 70 1 0 0 0 0
35 40 1 0 0 0 0
35 71 1 0 0 0 0
36 41 2 0 0 0 0
36 72 1 0 0 0 0
37 42 2 0 0 0 0
38 42 1 0 0 0 0
38 73 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 74 1 0 0 0 0
41 75 1 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol
4.2 InChl
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1
4.3 InChlKey
IIQSJHUEZBTSAT-WDYNHAJCSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC
4.5 lsomeric SMILES
-
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 |
| 地枫皮 |
Difengpi Bark |
Cortex Illicii |
| 防己 |
Root of Fourstamen Stephania |
Radix Stephaniae Tetrandrae |
| 粉防己 |
Stephania tetrandra |
Radix Stephaniae Tetrandrae |
| 高山唐松草 |
Alpine Meadowrue |
Thalictrum alpinum |
| 枸骨叶 |
Folium Ilicis Cornutae |
- |
| 汉防己 |
Yellowmouth Dutchmanspipe |
Aristolochia heterophylla |
| 虎杖 |
rhizome of Gaint Knotweed |
Rhizoma Polygoni cuspidati |
| 橘络 |
Citri Fructus Retinervus |
- |
| 马尾莲 |
root and rhizome of Manyleaf Meadowrue |
Radix et Rhizoma Thalictri |
| 匍匐十大功劳 |
Creeping Mahonia |
Mahonia repens |
7. 相关靶点
8. 相关疾病
