3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
1.1769 -2.2225 -1.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0043 -0.2948 0.6600 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3165 -0.2668 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8099 0.9803 0.5954 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2948 -0.4016 -0.0939 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3444 0.5671 0.5185 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9576 -1.8106 -0.0717 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3296 2.1551 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4654 -0.9662 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3461 -0.3609 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6740 -0.1634 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3208 -1.6124 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0419 2.7484 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2165 1.9887 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1720 -2.9453 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1567 2.6047 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 -0.7412 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2850 1.2992 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 -0.1116 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1949 0.6202 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1147 2.9204 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1843 1.9565 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4330 -0.9002 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4160 -0.5310 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4681 -2.0292 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 0.1553 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2974 -1.4127 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2917 0.0443 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4695 0.2111 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0135 -0.0894 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0879 -2.2935 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2449 -1.7416 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1035 2.7980 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0323 3.7882 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7065 -3.8960 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0117 -2.7807 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8008 -3.0816 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 -2.2996 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0824 2.1223 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 3.6274 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
4.2 InChl
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1
4.3 InChlKey
FRMCCTDTYSRUBE-BGPZULBFSA-N
4.4 Canonical SMILES
CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C
4.5 lsomeric SMILES
C[C@@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=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 |
| 苏合香 |
Storax |
Styrax |
| 紫锥花 |
Echinacea |
Echinacea purpurea |
7. 相关靶点
8. 相关疾病
