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
-0.2951 1.8825 -0.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4365 -1.7871 -0.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7022 2.6311 0.8505 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0093 4.5174 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6437 -1.2056 0.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8388 1.2954 0.1817 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5811 1.4435 1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 -0.2384 0.4626 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0001 -0.0515 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5171 2.0414 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5912 1.1188 -1.5294 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9569 1.8673 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 -0.3577 -1.0407 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9084 -1.1334 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 2.4176 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7147 1.6959 2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6573 -1.2272 -1.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7179 -1.9905 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 -1.0194 -0.9633 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0921 1.2469 -2.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7814 -0.0397 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0360 -1.1721 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 1.3228 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 -2.2933 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0884 -0.4777 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4733 2.2131 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4067 -3.5211 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9029 -2.2277 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0641 0.4129 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7531 1.7582 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1631 3.6328 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3646 -4.6835 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8608 -3.3900 2.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5917 -4.6180 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4112 -0.0640 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 1.5550 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9091 -0.5237 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9694 -0.6548 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9899 -0.1876 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 3.1106 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7888 1.7449 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7944 2.8854 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7004 1.4196 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0562 -0.3192 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4071 2.2272 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3719 2.3321 2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4030 3.4514 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8730 0.9987 2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3046 1.5817 3.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3061 2.7121 2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 -0.6179 -2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0902 -1.9453 -2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0591 -2.8390 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2892 -2.4345 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0316 -1.2998 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8824 0.7711 -3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7926 0.8094 -3.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 2.3016 -3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8981 -0.5547 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1180 -1.8217 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 -3.5981 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0837 -1.2845 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1097 3.8997 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1593 -5.6401 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0305 -3.3383 3.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3962 -1.9116 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5583 -5.5228 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2314 0.6674 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3116 3.4924 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 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 31 2 0 0 0 0
5 35 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 22 2 0 0 0 0
15 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
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 24 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
20 58 1 0 0 0 0
21 23 1 0 0 0 0
21 25 2 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 32 1 0 0 0 0
27 61 1 0 0 0 0
28 33 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 63 1 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 34 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
(1S,4R,7S,11R,12S)-14,16-dihydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadeca-13,15,17-triene-15,17-dicarbaldehyde
4.2 InChl
InChI=1S/C30H34O5/c1-17-10-11-23-24(18-8-6-5-7-9-18)25-27(34)20(15-31)26(33)21(16-32)28(25)35-30(23,4)13-12-22-19(17)14-29(22,2)3/h5-9,15-16,19,22-24,33-34H,1,10-14H2,2-4H3/t19-,22-,23-,24-,30+/m1/s1
4.3 InChlKey
NSFVENNIBGTQJE-RVUBIHFESA-N
4.4 Canonical SMILES
CC1(CC2C1CCC3(C(CCC2=C)C(C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)C5=CC=CC=C5)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@@H]1[C@H](C4=C(C(=C(C(=C4O2)C=O)O)C=O)O)C5=CC=CC=C5
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
