3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
-2.0299 -1.3154 -0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0393 -1.7169 0.6269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0670 2.8902 0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9063 -3.7300 0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8630 4.7894 -0.5945 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1862 0.2233 -0.3590 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2096 -0.8067 0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6238 -0.2486 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7639 -0.4799 -0.3599 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1533 1.4932 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2490 -2.1214 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4537 1.0632 1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 2.0811 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 0.6471 -1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 -2.7626 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8288 -1.7872 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 0.4410 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3362 -1.2568 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5802 -0.0235 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6939 0.0037 -0.0829 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0709 -2.0958 -2.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 0.8520 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9132 -0.0069 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4602 -1.3903 -0.6319 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0383 2.1458 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6734 -2.9238 1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0820 4.2286 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3564 -3.1314 2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9798 4.9386 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 -1.0856 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5774 -0.7727 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 1.2609 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5644 2.2892 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9121 -2.8511 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6509 -1.9490 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4315 1.5284 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0431 0.8295 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9873 2.4706 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4198 2.9424 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6726 -0.2050 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4421 1.2532 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 1.2669 -2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 -3.1193 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9288 -3.6495 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 0.5040 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2039 1.4640 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6951 -1.5386 2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2530 -0.8235 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6273 -2.1727 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2719 0.7924 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5835 0.2395 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6883 -0.9249 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5769 -0.0598 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6602 -1.4317 -2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 -3.0533 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 0.2250 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8164 0.0982 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7532 -2.1456 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9553 2.6750 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0599 -2.3448 3.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4401 -3.1335 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0567 -4.0976 2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 4.8673 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0152 4.5023 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9762 5.9944 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 26 2 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 21 2 0 0 0 0
17 20 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 22 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(Z)-[(2S,5S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-acetyloxyoxolan-3-ylidene]methyl] acetate
4.2 InChl
InChI=1S/C24H36O5/c1-15-8-9-21-23(4,5)10-7-11-24(21,6)19(15)13-20-18(14-27-16(2)25)12-22(29-20)28-17(3)26/h14,19-22H,1,7-13H2,2-6H3/b18-14-/t19-,20-,21-,22+,24+/m0/s1
4.3 InChlKey
MCRLOMDGPSFWII-WNZVRANBSA-N
4.4 Canonical SMILES
CC(=O)O/C=C\1/C[C@@H](O[C@H]1C[C@H]2C(=C)CC[C@@H]3[C@@]2(CCCC3(C)C)C)OC(=O)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
