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
0.3217 -0.0656 -1.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7599 0.8681 -1.9839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 -0.6208 -0.1347 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4533 0.5932 0.6591 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1257 -1.4805 -0.4756 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3121 -1.3420 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 0.8506 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3396 -0.5402 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 0.5461 -0.8955 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5598 1.8193 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 -0.4898 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5586 1.7957 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 -2.7122 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7395 -0.6695 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9555 3.0008 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8416 0.2271 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1565 -1.7802 1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6370 0.2933 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0698 -1.8124 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2175 -1.4181 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 -2.3388 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4732 1.4451 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6379 1.3831 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9664 -0.5462 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9768 -0.8460 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 2.6427 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3129 -2.4467 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5248 -3.4494 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 -3.2042 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0521 2.7107 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2153 3.8061 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9136 3.4063 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 0.0670 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3400 -0.2185 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5932 0.3562 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 1.2360 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5748 -1.3643 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9278 -2.3918 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3431 -2.4534 1.6132 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,2R,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-/m1/s1
4.3 InChlKey
ISFMXVMWEWLJGJ-PAPYEOQZSA-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 |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
7. 相关靶点
8. 相关疾病
