3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
2.4352 -1.0000 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6402 0.4760 -1.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0728 0.6596 0.3896 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8005 -0.5619 -0.3073 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4921 0.5179 0.0966 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0943 -0.8374 0.5836 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3710 -0.4966 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2248 -1.9141 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6292 1.9740 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -2.0108 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3517 1.7162 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8057 0.8763 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 2.0739 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3475 0.7219 1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8129 1.3482 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3251 0.1233 0.0683 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1855 -1.0603 2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 -1.5755 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0572 -0.7490 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6370 -0.3673 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6116 0.4740 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 -0.3885 -2.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5188 -0.5042 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 -2.7386 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4736 -2.0998 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3081 2.0645 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 2.8464 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6533 -2.9647 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5008 -2.0771 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 2.1808 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 2.5081 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 0.9187 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8967 0.9829 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5460 2.1892 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 2.9865 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5104 -0.2615 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2299 1.3151 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5351 1.1942 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4483 2.2253 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9129 1.1623 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 -0.1567 2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9575 -1.8046 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2555 -1.4301 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9931 -1.4392 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7868 -2.5875 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4211 -1.5254 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8855 0.0473 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1453 -0.8139 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7320 -1.6927 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5366 1.3713 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4735 -0.6884 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4074 0.4119 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 -1.2436 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9752 1.4755 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 -0.0704 -3.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1867 -1.4157 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 5 1 0 0 0 0
2 50 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 2 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4aR,6aS,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-10b-ol
4.2 InChl
InChI=1S/C20H34O2/c1-7-17(4)13-14-20(21)18(5)11-8-10-16(2,3)15(18)9-12-19(20,6)22-17/h7,15,21H,1,8-14H2,2-6H3/t15-,17-,18-,19+,20-/m0/s1
4.3 InChlKey
ZGKFTMLUFQESEH-XCZFOBESSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@@]2([C@]3(CCCC([C@@H]3CC[C@]2(O1)C)(C)C)C)O)C=C
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
