3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-0.3710 -2.5554 -1.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1155 -1.2243 -0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 0.9386 -0.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8999 0.5598 -0.5865 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5403 -0.7211 0.0630 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4385 -0.3649 -0.0898 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5715 -1.9067 0.1952 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9812 -0.1742 0.1422 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8010 -1.5021 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2088 -0.3742 1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 1.7535 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4382 0.4105 0.9533 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2004 1.9777 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9838 1.7967 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8067 -1.0931 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5012 0.9381 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4803 1.5849 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6891 2.2247 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8706 -0.4484 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 -1.4707 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3739 0.1277 1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2698 -0.4770 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7337 0.2964 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3794 -0.7057 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9888 -2.6706 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4338 -2.3936 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7148 -1.2199 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 0.1937 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 -1.2822 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4531 1.6784 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4122 2.7234 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 0.4679 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6862 2.9428 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 1.6349 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5874 2.3489 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 2.3730 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8385 -1.7228 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4957 0.5693 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5436 1.1926 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3478 2.2046 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3642 2.2715 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3992 0.8539 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 2.9045 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8478 2.7424 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5463 -1.7736 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4864 -2.3101 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4597 0.2028 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9816 1.0764 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0229 -0.6573 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 -3.1087 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9407 -0.8377 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3788 -1.1378 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5915 0.5255 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4521 -0.8150 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 50 1 0 0 0 0
2 20 1 0 0 0 0
2 54 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 37 1 0 0 0 0
16 18 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 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4S,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol
4.2 InChl
InChI=1S/C20H32O2/c1-13-10-20-11-14(13)5-6-15(20)19(3)8-4-7-18(2,12-21)16(19)9-17(20)22/h10,14-17,21-22H,4-9,11-12H2,1-3H3/t14-,15+,16-,17+,18-,19+,20+/m1/s1
4.3 InChlKey
BATFJLLEMUIAJD-PHUPPTAPSA-N
4.4 Canonical SMILES
CC1=C[C@]23C[C@H]1CC[C@H]2[C@@]4(CCC[C@]([C@H]4C[C@@H]3O)(C)CO)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
