3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
0.3883 -1.2733 1.9521 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3477 1.0481 -1.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3116 -2.9331 -0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7913 -4.2805 1.5912 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7783 0.2119 -2.4358 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8664 0.8581 0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6412 0.9257 1.4292 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0178 1.5918 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8505 -0.5527 1.8415 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7001 -0.6568 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3658 1.2469 0.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6471 -1.4215 -0.7912 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2738 1.0720 0.1742 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1314 0.6522 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7961 -1.2777 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3869 -0.4679 -1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9476 -2.5090 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4496 -0.6499 3.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 0.0023 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 0.8485 1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3330 -1.0807 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 2.4916 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9602 -3.2514 -2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8465 -1.8966 -2.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3460 0.0505 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3377 -2.0539 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1295 3.4751 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0411 2.8043 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3395 -0.9272 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3399 -1.9767 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6383 4.7716 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5501 4.1006 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3341 -3.1730 1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8487 5.0843 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3733 -0.8535 -1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4905 1.2140 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1429 1.4377 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 2.6456 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5405 1.6174 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4381 2.3408 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4027 -1.8966 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3198 0.9001 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3363 1.4534 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1154 0.2819 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7440 -2.3630 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1336 -0.9931 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6967 0.0087 -2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 -3.2489 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 -0.1181 3.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4650 -0.2476 3.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4838 -1.6935 3.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0320 -0.2311 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1254 1.1426 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6321 1.3492 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2878 -2.6733 -3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 -3.5524 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5045 -4.1669 -2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2303 -1.2622 -3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2826 -2.6995 -2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1196 -1.3198 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8076 3.2455 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 2.0686 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 5.5367 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4894 4.3459 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8551 -3.0060 2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9755 0.8632 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2447 6.0938 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8326 -1.8056 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2827 -3.5084 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 25 1 0 0 0 0
2 66 1 0 0 0 0
3 30 1 0 0 0 0
3 69 1 0 0 0 0
4 33 2 0 0 0 0
5 35 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 37 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 25 2 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 26 2 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 55 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
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 33 1 0 0 0 0
27 31 1 0 0 0 0
27 61 1 0 0 0 0
28 32 2 0 0 0 0
28 62 1 0 0 0 0
29 30 2 0 0 0 0
29 35 1 0 0 0 0
31 34 2 0 0 0 0
31 63 1 0 0 0 0
32 34 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5aS,7S,10R,10aR,11aR,12S)-1,3-dihydroxy-5a,10-dimethyl-12-phenyl-7-propan-2-yl-7,8,9,10,10a,11,11a,12-octahydrobenzo[b]xanthene-2,4-dicarbaldehyde
4.2 InChl
InChI=1S/C30H34O5/c1-16(2)19-11-10-17(3)20-12-24-25(18-8-6-5-7-9-18)26-28(34)22(14-31)27(33)23(15-32)29(26)35-30(24,4)13-21(19)20/h5-9,13-17,19-20,24-25,33-34H,10-12H2,1-4H3/t17-,19+,20-,24-,25-,30-/m1/s1
4.3 InChlKey
DOFRMKNDUPWODG-VZDCTJQQSA-N
4.4 Canonical SMILES
CC1CCC(C2=CC3(C(CC12)C(C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)C5=CC=CC=C5)C)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H](C2=C[C@@]3([C@H](C[C@H]12)[C@H](C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)C5=CC=CC=C5)C)C(C)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
