3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
2.6828 -1.8635 2.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1715 -0.7593 -0.4103 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5879 0.4769 0.4221 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6863 -0.8534 -0.0838 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9462 0.5988 0.0657 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5464 0.4019 -0.4166 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7999 -0.6840 0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4073 1.7668 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4230 -2.0469 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9410 1.6412 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8893 -0.0973 0.1937 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1063 -1.9713 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2170 -0.4935 -0.2766 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5393 -2.0206 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6517 1.8793 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 0.8351 0.1109 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9848 -1.5642 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9533 -0.6255 -1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7537 0.3177 1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 2.0335 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7510 0.7259 -1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1461 0.7072 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1599 -1.7088 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0111 -0.9356 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 0.9442 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4948 0.8789 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3603 -1.5550 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8428 -0.1481 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3978 -0.1461 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2071 1.9619 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8537 2.3039 -1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7219 -0.9859 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9702 0.7038 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2039 2.0678 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 2.6072 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 -2.9012 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6503 -2.2992 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1692 1.6372 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3959 2.5584 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7767 -0.1445 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5235 -2.8716 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3438 -2.0880 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9957 -0.4025 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3080 -2.9496 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4106 -2.2124 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7508 1.9005 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0666 2.7635 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5592 -1.6631 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4500 -2.2040 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0395 -0.9415 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6552 -1.2421 -2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0286 0.4010 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4237 -0.6492 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7913 0.3997 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2170 1.1062 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8702 2.1774 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4794 2.9632 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1193 -0.1271 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 1.0886 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4586 1.5498 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1894 1.0230 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6513 -2.6435 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 -1.8331 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6342 -0.1844 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6885 0.8787 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 1.7956 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1607 0.0423 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 -1.9389 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1840 -2.1811 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7378 -0.0341 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4078 -0.6095 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5026 -0.9312 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2994 0.4725 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1030 1.7208 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1683 2.4726 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4363 2.6850 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1845 2.9200 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 2.8221 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8084 2.2403 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 20 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
22 61 1 0 0 0 0
23 27 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
25 28 2 0 0 0 0
25 31 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 28 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,5aR,5bR,7aS,11aR,11bR,13aS,13bR)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene-11b-carbaldehyde
4.2 InChl
InChI=1S/C30H48O/c1-20(2)22-11-12-23-27(22,5)15-16-29(7)25-13-14-26(4)21(3)9-8-10-24(26)30(25,19-31)18-17-28(23,29)6/h9,19-20,22-25H,8,10-18H2,1-7H3/t22-,23-,24-,25-,26-,27-,28+,29-,30-/m1/s1
4.3 InChlKey
XMLIJDWARVQIHL-PVJFAIIUSA-N
4.4 Canonical SMILES
CC1=CCCC2C1(CCC3C2(CCC4(C3(CCC5(C4CCC5C(C)C)C)C)C)C=O)C
4.5 lsomeric SMILES
CC1=CCC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@]5([C@H]4CC[C@@H]5C(C)C)C)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
7. 相关靶点
8. 相关疾病
