3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
-4.7928 -0.4378 0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0775 1.2859 2.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4438 -0.7364 1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3608 -1.0523 -0.3372 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0439 -1.2364 0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8923 0.4127 -0.0151 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3874 0.7275 -0.4692 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0241 -0.1408 -0.0824 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3005 -0.4024 0.1482 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3908 -0.5625 0.4720 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4030 -2.0908 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8480 1.5069 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8850 -2.4896 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5366 1.2611 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 -1.8083 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3398 -2.1054 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8538 -0.1579 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8299 2.0909 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 -1.2797 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1165 -1.2260 1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 0.0092 -0.3167 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5032 0.8593 -2.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1943 1.2536 0.6314 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3331 2.3746 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 1.5375 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4217 -0.2905 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6004 -1.2133 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5454 -0.5195 -1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0743 1.8392 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6196 0.7054 0.5683 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0689 0.3723 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2493 -0.0387 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9838 1.5524 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9613 0.4672 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0654 -0.1967 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0912 -0.3735 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4989 -0.2551 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1143 -3.0981 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 -2.1225 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1882 2.4880 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 1.5859 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 -3.3826 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8631 -2.7353 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1854 2.0388 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4909 1.4169 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4701 -2.5781 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9491 -1.9469 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0452 -2.6034 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5793 -2.4906 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 2.9200 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5439 2.1225 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 -2.2549 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 -1.2984 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5823 -0.5167 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6467 -0.3506 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8411 -1.2428 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6493 -2.1168 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7875 -0.0741 -2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5725 1.2019 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2508 1.5956 -2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2467 1.4794 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6189 2.5617 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5332 3.3085 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0802 2.0186 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1891 1.9186 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5183 -0.2594 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1375 -1.2411 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1087 0.5161 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6547 -0.9397 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1600 -1.3076 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5863 -2.2041 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 -1.6015 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4091 -0.1212 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6711 -0.2118 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3026 2.8239 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4232 1.8328 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4863 0.9257 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3716 2.1625 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6003 -0.8785 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0924 0.7781 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2723 -0.4024 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7836 2.4279 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8694 1.8406 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0369 1.2767 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3753 -0.9470 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 30 1 0 0 0 0
2 23 1 0 0 0 0
2 78 1 0 0 0 0
3 31 1 0 0 0 0
3 85 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 23 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 24 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 25 1 0 0 0 0
21 28 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 29 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 30 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 31 1 0 0 0 0
30 77 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22-,23-,24+,27+,28-,29-,30+/m1/s1
4.3 InChlKey
RQBNSDSKUAGBOI-ZNYSIYOKSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 没药 |
Myrrh |
Resi myrrhae;Myrrha |
7. 相关靶点
8. 相关疾病
