3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
0.9883 -0.9361 -0.9634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4870 0.6729 0.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 2.0914 1.9189 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1958 -1.4610 -0.8364 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9350 0.2666 0.9725 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2180 -0.4474 -0.3844 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0321 -1.7229 -0.0084 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6467 -0.9586 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7103 -1.9847 1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8352 0.4480 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 1.2627 0.9489 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5378 -1.6787 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 1.0165 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8983 1.5245 -2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9415 2.5053 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 2.6407 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8388 -1.8799 -1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2544 -2.7325 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 4.0154 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6129 1.1854 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8199 0.4884 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 1.1695 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7402 -0.8479 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1684 0.5144 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8745 -1.5031 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0886 -0.8219 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0432 -2.8269 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6238 -2.5843 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6518 -1.3740 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6883 -0.7207 2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5516 -1.8280 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3472 -3.0054 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0551 -0.1707 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7725 0.9080 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6368 1.5928 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9604 -0.7124 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4883 1.8459 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0309 0.3695 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 1.4377 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 1.0660 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4336 1.9720 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 -1.4107 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6190 3.4139 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0721 -2.4685 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7916 -2.4021 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9613 -0.9274 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7601 -3.7082 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3557 -2.4471 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2838 -2.8708 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5719 4.2582 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1560 4.7998 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 4.0525 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1119 2.2116 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8101 -1.4059 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1113 1.0503 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7428 -2.5415 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 -2.9341 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0210 -3.1762 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7639 -3.4553 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 42 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 20 2 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3aR,4R,8aR)-8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate
4.2 InChl
InChI=1S/C23H32O4/c1-15(2)19-11-12-22(4)20(14-16(3)10-13-23(19,22)25)27-21(24)17-6-8-18(26-5)9-7-17/h6-9,14-15,19-20,25H,10-13H2,1-5H3/t19-,20-,22-,23-/m1/s1
4.3 InChlKey
IYDWZZNRGMWKMG-OHUMZHCVSA-N
4.4 Canonical SMILES
CC1=C[C@H]([C@]2(CC[C@@H]([C@@]2(CC1)O)C(C)C)C)OC(=O)C3=CC=C(C=C3)OC
4.5 lsomeric SMILES
-
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
7. 相关靶点
8. 相关疾病
