3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.4227 -0.4037 -1.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5835 0.3563 -2.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 -0.6289 0.2318 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4478 0.7208 0.7475 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0788 -1.5654 0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3948 -1.1139 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 0.7404 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2226 -0.6894 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8001 0.3523 -0.9422 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6394 1.9278 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4691 -0.3903 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4268 1.7486 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 -2.8525 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7781 -0.4626 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 3.2713 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7969 0.2907 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3195 -1.3015 1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4832 0.6947 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2804 -1.8214 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3785 -0.8687 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 -2.1933 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5785 1.0715 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0219 1.4242 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2832 -0.7298 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1917 -1.0160 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0515 2.5844 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 -3.4315 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 -3.4815 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -2.6540 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3654 4.0621 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0511 3.5308 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0377 3.2700 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0282 -0.5042 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2052 -0.3452 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6305 0.5957 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4128 1.2166 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8267 -0.6647 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0476 -2.0203 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5581 -1.8736 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
2 9 1 0 0 0 0
2 33 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,5S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol
4.2 InChl
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1
4.3 InChlKey
ISFMXVMWEWLJGJ-NZBPQXDJSA-N
4.4 Canonical SMILES
CC1CCC2C13CC(=C(C)C)C(O3)(C=C2C)O
4.5 lsomeric SMILES
C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(C=C2C)O
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 |
| 莪术 |
Zedoray Rhizome |
Rhizoma Curcumae |
| 姜黄 |
rhizome of Common Turmeric |
Rhizoma Curcumae longae |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
7. 相关靶点
8. 相关疾病
