3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
4.5092 -1.2585 -0.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8182 2.4166 -1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 -0.5393 0.5309 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5538 0.7509 0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9954 0.5859 0.4922 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3934 -0.8512 0.0001 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6973 -0.0807 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3514 0.7944 0.1389 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0848 -1.1247 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 -1.6106 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4573 -0.3827 -0.8989 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1939 2.0734 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6892 -1.9652 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9219 -1.1337 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7404 2.1675 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 1.6502 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3167 0.8497 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5370 0.0388 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2583 1.4039 -0.4481 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8018 0.0115 -2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0588 -2.4057 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7756 -1.3904 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 0.8813 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 -0.9138 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3296 -0.9294 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4940 0.4419 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 0.9558 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2452 -2.2059 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4442 -0.9539 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6114 -1.2869 2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2985 -2.5287 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 2.1463 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7188 2.9510 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 -2.8508 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2913 -2.2778 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9432 2.8794 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2145 2.5698 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 1.6844 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5876 2.6585 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 0.2431 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3629 0.6752 2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1298 1.8965 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 0.0356 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6213 -0.0962 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7319 1.5000 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7855 0.4914 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0586 0.7057 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 -0.8711 -2.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4616 -2.3259 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1004 -2.5664 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7347 -3.3039 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8071 -1.6379 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8456 -0.5259 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4066 -2.2361 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 -2.0354 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7755 2.2544 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 55 1 0 0 0 0
2 19 1 0 0 0 0
2 56 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 20 1 0 0 0 0
12 15 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 18 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,9S,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,14-diol
4.2 InChl
InChI=1S/C20H34O2/c1-17(2)10-14(21)11-18(3)15(17)7-8-20-9-13(5-6-16(18)20)19(4,22)12-20/h13-16,21-22H,5-12H2,1-4H3/t13-,14?,15+,16-,18+,19+,20-/m1/s1
4.3 InChlKey
YVJJGMPQYRNACB-CGZHXTAKSA-N
4.4 Canonical SMILES
CC1(CC(CC2(C1CCC34C2CCC(C3)C(C4)(C)O)C)O)C
4.5 lsomeric SMILES
C[C@]12CC(CC([C@@H]1CC[C@@]34[C@@H]2CC[C@H](C3)[C@@](C4)(C)O)(C)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
7. 相关靶点
8. 相关疾病
