3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
0.9250 1.0423 -1.9126 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1431 -2.6703 -0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1596 1.4257 0.3219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7766 -0.6446 -0.1822 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1302 0.8508 -0.4956 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1129 -1.3409 0.2041 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6690 0.9142 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 -0.5080 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3362 -0.8760 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3869 1.9963 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 -1.4107 1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6494 -0.4047 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 2.0366 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1722 3.2826 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9942 1.0346 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5786 -1.2456 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -2.7199 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9212 -0.7623 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 -1.1191 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9413 1.2189 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1570 1.5968 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 -0.7563 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1690 -0.6620 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1207 -0.3440 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3704 -1.9279 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 -1.8036 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 -0.4354 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7373 -2.1048 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 0.3707 -2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 -3.1658 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3008 2.9680 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9299 3.1681 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 4.1274 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6625 3.5684 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7516 -3.2387 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8145 -3.1221 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 -2.9913 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4644 -1.5768 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5569 -0.4646 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8521 0.0228 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 29 1 0 0 0 0
2 6 1 0 0 0 0
2 30 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aR,8aR)-3,8a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4-tetrahydroazulen-6-one
4.2 InChl
InChI=1S/C15H22O3/c1-9(2)11-8-13-14(4,17)5-6-15(13,18)10(3)7-12(11)16/h7,13,17-18H,5-6,8H2,1-4H3/t13-,14+,15+/m1/s1
4.3 InChlKey
IXQJBPRUTQTCMW-ILXRZTDVSA-N
4.4 Canonical SMILES
CC1=CC(=O)C(=C(C)C)CC2C1(CCC2(C)O)O
4.5 lsomeric SMILES
CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@]1(CC[C@]2(C)O)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 |
| 片姜黄 |
Wenyujin Concise Rhizome |
Rhizoma Wenyujin Concisum |
7. 相关靶点
8. 相关疾病
