3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-1.0827 3.4466 0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7724 -2.1475 -0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3734 0.2480 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9404 -1.1737 -0.1523 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3393 -0.0654 0.6912 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1038 -1.8697 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8878 0.3324 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7370 0.6185 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0009 0.9415 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 -2.7344 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 -0.6352 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5426 1.7025 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 -2.0666 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4516 -0.1828 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7690 1.1683 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7750 2.1240 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 1.4260 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 2.7546 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6967 -0.9334 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8670 0.0296 -0.0701 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1754 -2.7099 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7571 -0.2734 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6166 -1.8591 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6693 -0.0443 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 -1.1843 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 -2.5106 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4906 0.3724 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0126 0.0922 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8005 1.6925 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5308 0.4765 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3153 1.9904 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9369 0.9276 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3321 -3.0808 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4828 -3.6338 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3659 1.8886 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6436 2.0808 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5109 2.4005 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2318 3.5547 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 3.2037 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4403 -0.0610 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0808 -3.7533 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7312 -2.2180 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2041 -1.2691 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5684 0.4575 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1888 -0.2564 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0358 3.5592 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 46 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 21 2 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,10S,12R)-7-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadeca-1,6,8-trien-3-one
4.2 InChl
InChI=1S/C20H24O2/c1-9-6-7-13-17(20(13,4)5)15-11(3)19(22)12-8-10(2)18(21)16(12)14(9)15/h10,13,17,22H,1,6-8H2,2-5H3/t10-,13-,17-/m1/s1
4.3 InChlKey
BMHPRIPRPDSKRK-OMXAPOSASA-N
4.4 Canonical SMILES
CC1CC2=C(C(=C3C4C(C4(C)C)CCC(=C)C3=C2C1=O)C)O
4.5 lsomeric SMILES
C[C@@H]1CC2=C(C(=C3[C@H]4[C@H](C4(C)C)CCC(=C)C3=C2C1=O)C)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 |
| 麻风树 |
Leprous Tree |
Jatropha curcas |
7. 相关靶点
8. 相关疾病
