3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
3.4726 -2.7283 -0.9851 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4000 1.1812 -0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7195 -1.7116 -0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8869 0.6937 -0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 -2.7565 1.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4109 -0.2548 -2.7725 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9278 -0.7385 0.2373 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7002 0.6068 0.5108 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2591 0.4983 0.8241 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5329 -0.3591 -0.3987 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9030 -0.3668 -0.3224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7499 -1.6426 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2675 0.6182 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7980 0.6969 0.5369 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4995 -0.6893 0.3956 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2402 -1.7589 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3655 -1.6441 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4774 -0.3734 -0.3874 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9104 1.5146 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8719 1.9292 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8822 -1.4369 -0.8246 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7460 -1.5443 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5825 1.4429 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2713 1.7353 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9788 1.1030 -0.3935 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3905 0.3789 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5462 -0.0635 2.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0496 -0.4891 0.2678 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3973 1.9559 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8001 1.9219 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4640 0.5433 -0.7879 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2673 -1.5136 1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9359 -1.0283 -1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1465 -1.1893 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1337 2.8419 -1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3143 2.6269 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6805 1.1452 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5921 0.1398 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 -2.6509 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7021 -1.2704 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0995 1.0918 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6860 -2.3691 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3800 -2.3261 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 -2.1321 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2154 -2.4057 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 1.2847 2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2078 2.5578 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5130 2.4390 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5289 2.5322 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0808 -0.8899 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2812 -2.5191 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1374 -1.0193 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6932 -1.7810 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1313 2.1298 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 1.4491 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7952 2.7036 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7058 1.5968 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 -0.1331 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0315 1.4076 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3419 0.4396 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6693 -1.1474 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 0.1796 2.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4597 0.3461 2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4564 -0.1818 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8184 1.6538 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7300 2.9947 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2217 0.1478 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2151 -1.6758 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 -1.0146 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0293 -1.0407 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6036 -2.0629 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0607 -0.7151 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2206 -1.3109 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7239 -2.1965 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 -2.5976 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8447 2.3786 -2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5975 3.7948 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2024 3.0748 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1485 2.0345 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3886 2.8328 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8074 3.5883 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6522 2.1177 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6726 -1.5222 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1596 1.1348 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3423 -3.3077 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1027 0.3613 -3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 75 1 0 0 0 0
2 25 1 0 0 0 0
2 82 1 0 0 0 0
3 28 1 0 0 0 0
3 83 1 0 0 0 0
4 31 1 0 0 0 0
4 84 1 0 0 0 0
5 32 1 0 0 0 0
5 85 1 0 0 0 0
6 33 1 0 0 0 0
6 86 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 23 2 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 41 1 0 0 0 0
15 21 1 0 0 0 0
15 28 1 0 0 0 0
15 32 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 25 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 29 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 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
23 54 1 0 0 0 0
24 30 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 29 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 31 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
30 36 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R,4aR,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
4.2 InChl
InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19+,20+,21-,22-,23-,24-,26-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
VKJLHZZPVLQJKG-ABHKXHSUSA-N
4.4 Canonical SMILES
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)O)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)CO)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
