3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 54 0 1 0 0 0 0 0999 V2000
-0.0993 0.5091 -1.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4627 2.3827 -0.9158 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3623 1.5182 -0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7244 0.4479 0.9561 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7550 1.7646 1.6128 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0156 0.2636 0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 -2.3214 -0.6420 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3655 -1.2547 0.3997 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3808 0.0607 0.0400 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8126 -0.7904 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8937 0.0320 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0816 -2.8144 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3377 0.2349 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9535 -1.8409 -1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 -0.8481 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4563 0.9786 -1.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6187 -1.3860 1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 -3.4844 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6712 0.5705 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 0.9442 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 -0.8075 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4521 -0.0359 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9552 0.9507 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9528 -1.0097 1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6726 0.0974 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6611 1.4287 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0613 1.3228 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6393 3.0871 -1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0304 -1.6325 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 0.8271 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0220 -3.7149 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5604 -3.1249 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3836 -1.3211 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 -2.4270 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8755 0.8190 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2062 -2.1610 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8784 -3.9117 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0206 -4.2732 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1935 -3.2304 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0353 1.6381 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6361 -1.4750 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5714 -1.4757 2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3980 1.1675 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9198 2.4089 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6124 0.9667 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5983 2.1756 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 2.8488 -2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4194 2.8783 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7992 4.1577 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 28 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 20 2 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 21 2 0 0 0 0
16 35 1 0 0 0 0
17 24 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
24 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,14R,24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene
4.2 InChl
InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1
4.3 InChlKey
XRBIHOLQAKITPP-SBHAEUEKSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C=C2C4C1C5=C(C(O4)OC)C6=C(C=C5)OCO6)OCO3
4.5 lsomeric SMILES
CN1CCC2=CC3=C(C=C2[C@@H]4[C@H]1C5=C([C@H](O4)OC)C6=C(C=C5)OCO6)OCO3
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 |
| 白屈菜 |
Chelidonii Herba |
- |
| 浮叶眼子菜 |
Floatingleaf Pondweed |
Potamogeton natans |
| 浆果紫杉 |
Common Yew |
Taxus baccata |
| 丽春花 |
Corn Poppy |
Papaver commutatum [Syn. Papaver rhoeas ] |
| 绿绒蒿 |
all-grass of entire meconopsis |
herba meconpsis integrifoliae |
| 鸦片 |
Opium |
Papaver somniferum |
7. 相关靶点
8. 相关疾病
