3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-3.3643 1.7820 1.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6985 1.7445 0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7492 -3.2768 -0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6241 -1.9599 -1.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7550 -0.8388 0.1520 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4949 0.3873 -0.5005 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7000 -0.3083 0.6903 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0573 0.2352 -0.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7192 -0.2680 0.5558 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6045 -1.4420 1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4756 0.3482 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0166 0.3647 -0.4989 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5917 -0.9752 0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0936 -1.6065 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4772 -1.4825 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 0.9471 -1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2853 -0.2343 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 1.6500 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 -1.3239 1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5560 -1.9828 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6930 1.6602 0.1056 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8113 0.8865 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 0.8037 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3672 -0.6760 -1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1327 -0.9714 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2440 1.5447 -0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1564 1.7153 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7719 1.1446 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7405 0.2748 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2536 -2.0957 -0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7497 -0.4062 2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9944 -1.3169 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1853 2.9330 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0195 2.7432 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4570 1.1795 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4085 0.4663 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 -2.4191 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 -0.8266 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3055 0.3994 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5676 -1.9710 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2445 -2.3953 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1080 -1.6337 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2862 -2.4315 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9037 0.4179 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9521 1.9957 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2854 2.3569 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2543 2.0179 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4247 -2.2597 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2619 -0.5664 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0537 -1.6850 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5031 -2.3354 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0986 -2.8760 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3774 1.3210 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3746 1.7953 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 0.8778 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2824 0.6226 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 -1.7320 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6240 -0.5912 -2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3134 -0.4261 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5129 -1.8454 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5285 -1.0649 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5047 1.4697 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4610 2.7652 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5789 1.1949 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8325 0.2057 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5146 0.3120 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2686 0.3276 2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5337 -1.4063 2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8327 -0.2630 2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6312 -2.3192 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8925 -1.1704 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0741 -1.3055 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1093 3.0693 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3978 2.9124 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6335 3.8375 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7932 3.6642 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0990 2.5800 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8058 2.9047 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6351 2.6617 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5404 -4.0141 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 79 1 0 0 0 0
2 28 2 0 0 0 0
3 30 1 0 0 0 0
3 80 1 0 0 0 0
4 30 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 22 2 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
13 30 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 28 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 27 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 33 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 29 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 29 1 0 0 0 0
26 34 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,23-,26+,27-,28-,29-,30+/m1/s1
4.3 InChlKey
KQTSQSVDAUIWJH-OOPGADJZSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1(C)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@]1(C)O)C)C(=O)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
