3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-2.3073 2.0910 -0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 0.1227 -0.8612 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6165 -2.4667 -0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 -1.9355 -1.7853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6004 3.2108 1.5515 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4618 -3.5275 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0366 -3.2498 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4256 -3.1402 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 -1.8093 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7340 -2.5105 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7769 0.5444 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3079 -0.5034 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0164 0.8405 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5529 -0.7588 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 -1.6672 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3892 1.4347 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7911 1.5448 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6858 -1.4890 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0275 0.8447 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5432 0.9360 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9875 -0.1674 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4713 2.6682 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8549 2.7737 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 3.3407 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0317 2.3339 -2.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2265 0.5390 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 -3.0268 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5793 -4.6011 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 -3.6239 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3067 -3.8465 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 -2.4585 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 -4.0371 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4258 -3.2850 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5176 -1.8516 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2070 -0.3990 0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3462 -0.7971 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 0.7019 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8881 1.4928 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4024 -0.9601 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 0.0013 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8024 3.2962 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7810 4.2966 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3540 -3.2874 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3393 4.0604 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 2.1558 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2610 3.3815 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 1.7035 -2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4239 -0.2425 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1428 0.7217 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 1.4671 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 18 1 0 0 0 0
3 43 1 0 0 0 0
4 15 2 0 0 0 0
5 22 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 14 2 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 19 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
16 20 1 0 0 0 0
16 22 2 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 21 2 0 0 0 0
19 21 1 0 0 0 0
20 40 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
4.2 InChl
InChI=1S/C21H24O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,23-24H,3-7,9H2,1-2H3
4.3 InChlKey
ZTSNTUQTNQSIDC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O)C(=C1OC)O
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 |
| 川芎 |
Chuanxiong rhizome, Szechuan lovage root |
Radix chuanxiong；Rhizoma Chuanxiong |
| 杨梅树皮 |
Chinese Waxmyrtle Bark |
Myrica rubra |
7. 相关靶点
8. 相关疾病
