3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.8540 0.9705 -0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3555 -1.8548 -0.8662 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4056 -1.6787 1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 2.8117 -1.5270 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 -2.8754 1.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7381 -0.1895 0.3268 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.7098 -0.5746 -0.6876 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0151 0.7338 -1.0934 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0940 1.7709 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6763 1.2617 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9198 -1.6830 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4469 -0.9619 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 -1.9042 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9244 -2.5046 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4295 0.0525 -0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5913 -1.4684 -0.1357 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7464 0.7956 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 2.0242 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0890 2.0794 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 -2.1513 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7715 0.7334 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2651 -2.2200 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 3.2956 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6130 3.5371 1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2637 -0.9638 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7239 0.7225 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8588 1.7652 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7137 2.7896 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0130 1.5519 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6686 1.6797 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3410 -1.5193 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1315 -0.3424 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9798 -2.6794 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 -3.5095 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2616 -2.6487 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8033 0.1584 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 0.9376 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 0.1672 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2325 0.3036 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6357 1.8008 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4786 0.6345 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 -3.3045 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7778 -2.0106 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3277 -1.9675 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5562 -2.6343 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9475 4.1819 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0431 4.5239 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 2.8209 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2591 3.5378 2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 45 1 0 0 0 0
4 18 2 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
19 23 2 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4E,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
4.2 InChl
InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m1/s1
4.3 InChlKey
HKODIGSRFALUTA-IKZAEVNJSA-N
4.4 Canonical SMILES
CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
4.5 lsomeric SMILES
C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)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 |
| 金莲花 |
flower of Chinese Globeflower |
Flos Trollii chinensis |
7. 相关靶点
8. 相关疾病
